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

• ChemBase ID: 294647
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: O=c1c2n(C)ccc2nc(Cl)[nH]1
• Canonical SMILES: Clc1nc2ccn(c2c(=O)[nH]1)C
• InChI: InChI=1S/C7H6ClN3O/c1-11-3-2-4-5(11)6(12)10-7(8)9-4/h2-3H,1H3,(H,9,10,12)
• InChIKey: BOPHQDOBIRBJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129872-84-0
• MDL Number: MFCD17018620
• PubChem SID: 180680178
• PubChem CID: 14727766

CALCULATED PROPERTIES

• Acid pKa: 8.093798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0029192
• LogD (pH = 7.4): 0.933807
• Log P: 1.0037285
• Molar Refractivity: 47.6359 cm^3
• Polarizability: 16.418251 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%