Diisopropylcarbodiimide (CHEM017058)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:53:41 UTC
Update Date2016-11-09 01:15:31 UTC
Accession NumberCHEM017058
Identification
Common NameDiisopropylcarbodiimide
ClassSmall Molecule
DescriptionA carbodiimide compound having an isopropyl substituent on both nitrogen atoms.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Di(propan-2-yl)methanediimineChEBI
DICChEBI
DiisopropylcarbodiimideChEBI
DiisopropylmethanediimineChEBI
DIPCDIChEBI
N,N'-diisopropylcarbodiimideChEBI
N,N'-methanetetraylbis(1-methylethylamine)ChEBI
N,N'-methanetetraylbis-2-propanamineChEBI
N,N-DiisopropylcarbodiimideChEBI
1,3-DiisopropylcarbodiimideMeSH
Chemical FormulaC7H14N2
Average Molecular Mass126.203 g/mol
Monoisotopic Mass126.116 g/mol
CAS Registry Number693-13-0
IUPAC Name(propan-2-yl)({[(propan-2-yl)imino]methylidene})amine
Traditional Namediisopropylcarbodiimide
SMILESCC(C)N=C=NC(C)C
InChI IdentifierInChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
InChI KeyBDNKZNFMNDZQMI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbodiimides. These are organic compounds containing a functional group consisting of the formula RN=C=NR.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCarbodiimides
Direct ParentCarbodiimides
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbodiimide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP2.3ALOGPS
logP1.74ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area24.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.63 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-56200f36120af76c3445Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9100000000-603203258e34391ba423Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5334bcd92e349cbb8be6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-82992db4b8ca2e19bc46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9700000000-a8e94317fcae5529c3d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-191dce364452c0a055a8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkN,N'-Diisopropylcarbodiimide
Chemspider IDNot Available
ChEBI ID53092
PubChem Compound ID12734
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10037325
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11695648
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12176098
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=12568919
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=1304883
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=15926813
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=16995713
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=17096580
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=18784767
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=19656543
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22060820
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7696839
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8200738
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=9230479
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=9598300