6-chloro-4-N-cyclopropylpyrimidine-4,5-diamine

• ChemBase ID: 235245
• Molecular Formular: C7H9ClN4
• Molecular Mass: 184.62616
• Monoisotopic Mass: 184.05157399
• SMILES: c1(c(c(ncn1)Cl)N)NC1CC1
• Canonical SMILES: Nc1c(NC2CC2)ncnc1Cl
• InChI: InChI=1S/C7H9ClN4/c8-6-5(9)7(11-3-10-6)12-4-1-2-4/h3-4H,1-2,9H2,(H,10,11,12)
• InChIKey: UOZWNOIHCDKJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-cyclopropylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-cyclopropylpyrimidine-4,5-diamine
• Synonyms: 6-chloro-4-N-cyclopropylpyrimidine-4,5-diamine

Database IDs

• MDL Number: MFCD09743305
• PubChem SID: 164291155
• PubChem CID: 10511720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5763058
• LogD (pH = 7.4): 0.5778123
• Log P: 0.57783157
• Molar Refractivity: 51.0073 cm^3
• Polarizability: 17.612745 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.80203

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%