ContaminantDB: bunazosin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:02:39 UTC

Update Date

2026-04-14 18:39:43 UTC

Accession Number

CHEM043552

Identification

Common Name

bunazosin

Class

Small Molecule

Description

Bunazosin has been used in trials studying the treatment of High Blood Pressure.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
BUNAZOSIN hydrochloride	ChEMBL, MeSH
4-amino-2-(4-butanoylhexahydro-1H-1,4-Diazepin-1-yl)-6,7-dimethoxyquinazoline HCL	MeSH
Andante	MeSH
Bunazocine	MeSH

Chemical Formula

C₁₉H₂₇N₅O₃

Average Molecular Mass

373.457 g/mol

Monoisotopic Mass

373.211 g/mol

CAS Registry Number

80755-51-7

IUPAC Name

1-[4-(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one

Traditional Name

andante

SMILES

CCCC(=O)N1CCCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(=N)N1

InChI Identifier

InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)

InChI Key

RHLJLALHBZGAFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Anisole
Dialkylarylamine
1,4-diazepane
Alkyl aryl ether
Diazepane
Aminopyrimidine
Pyrimidine
Benzenoid
Imidolactam
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Amino acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.12	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.07 m³·mol⁻¹	ChemAxon
Polarizability	40.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fnc-5439000000-71c1b4be05e71622ef14	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-007e63856cdd1d7fda54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-5029000000-b3c81399bdaddea6f12e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-6190000000-69ceecc737bf7320bdc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-4585be0066c4630ea33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-1029000000-efa9871aef3086456c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-2092000000-3115265e51b4d1ea7d62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-79b3226ebf2a41e96da8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fmj-2019000000-efaf5168895360194bcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9162000000-457d18c0583d8ef7a35c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-303597f5afeceae0942f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-5965f1c74199a600ffa5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4291000000-4f8db42070942c6af50f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12230

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Bunazosin

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

2472

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

bunazosin (CHEM043552)

Structure for CHEM043552: bunazosin