1H-pyrrolo[3,2-d]pyrimidin-4-amine

• ChemBase ID: 287664
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Nc1c2c([nH]cn1)ccn2
• Canonical SMILES: Nc1nc[nH]c2c1ncc2
• InChI: InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3H,7H2,(H,9,10)
• InChIKey: BCEMGRPBGIVPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 1H-pyrrolo[3,2-d]pyrimidin-4-amine
• Synonyms: 4-Aminopyrrolo[3,2-d]pyrimidine

Database IDs

• CAS Number: 2227-98-7
• MDL Number: MFCD11520862
• PubChem SID: 180673195
• PubChem CID: 5287565

CALCULATED PROPERTIES

• Acid pKa: 7.483072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19685726
• LogD (pH = 7.4): -0.4190354
• Log P: -0.19263685
• Molar Refractivity: 37.8255 cm^3
• Polarizability: 14.883173 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%