6-chloro-N-(cyclopropylmethyl)pyrimidin-4-amine

• ChemBase ID: 276938
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: n1c(cc(nc1)Cl)NCC1CC1
• Canonical SMILES: Clc1ncnc(c1)NCC1CC1
• InChI: InChI=1S/C8H10ClN3/c9-7-3-8(12-5-11-7)10-4-6-1-2-6/h3,5-6H,1-2,4H2,(H,10,11,12)
• InChIKey: VPIMWLVERLEMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(cyclopropylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(cyclopropylmethyl)pyrimidin-4-amine
• Synonyms: 6-chloro-N-(cyclopropylmethyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD14611189
• PubChem SID: 164332848
• PubChem CID: 54594436

CALCULATED PROPERTIES

• Acid pKa: 19.835974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7203593
• LogD (pH = 7.4): 1.7217524
• Log P: 1.7217703
• Molar Refractivity: 51.0377 cm^3
• Polarizability: 18.274523 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%