4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 54923
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c1(nc2c(c(n1)Cl)[nH]cc2)N
• Canonical SMILES: Nc1nc(Cl)c2c(n1)cc[nH]2
• InChI: InChI=1S/C6H5ClN4/c7-5-4-3(1-2-9-4)10-6(8)11-5/h1-2,9H,(H2,8,10,11)
• InChIKey: NCSPBRYDQWLYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: 4-Chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

Database IDs

• CAS Number: 943736-58-1
• MDL Number: MFCD09800375
• PubChem SID: 162059686
• PubChem CID: 27281435

CALCULATED PROPERTIES

• Acid pKa: 13.8056135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2074322
• LogD (pH = 7.4): 1.2084169
• Log P: 1.2084297
• Molar Refractivity: 43.9493 cm^3
• Polarizability: 16.848774 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%