2-N-cyclopropyl-4-methylpyridine-2,3-diamine

• ChemBase ID: 165272
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: c1cnc(c(c1C)N)NC1CC1
• Canonical SMILES: Nc1c(C)ccnc1NC1CC1
• InChI: InChI=1S/C9H13N3/c1-6-4-5-11-9(8(6)10)12-7-2-3-7/h4-5,7H,2-3,10H2,1H3,(H,11,12)
• InChIKey: OULWAPQSEVRAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclopropyl-4-methylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-cyclopropyl-4-methylpyridine-2,3-diamine
• Synonyms: N2-Cyclopropyl-4-methyl-2,3-pyridinediamine

Database IDs

• CAS Number: 284686-18-6
• PubChem SID: 162259405
• PubChem CID: 10773311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47443238
• LogD (pH = 7.4): 0.35844523
• Log P: 0.97286904
• Molar Refractivity: 51.3612 cm^3
• Polarizability: 18.26723 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - C988765

Intermediate in the preparation of Nevirapine metabolites.