7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 288191
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Nc1nc2c(cc[nH]2)cn1
• Canonical SMILES: Nc1ncc2c(n1)[nH]cc2
• InChI: InChI=1S/C6H6N4/c7-6-9-3-4-1-2-8-5(4)10-6/h1-3H,(H3,7,8,9,10)
• InChIKey: YVVMIGRXQRPSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 7H-pyrrolo[2,3-d]pyrimidin-2-amine
• Synonyms: 7H-Pyrrolo[2,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 93366-88-2
• MDL Number: MFCD12923656
• PubChem SID: 180673722
• PubChem CID: 45080217

CALCULATED PROPERTIES

• Acid pKa: 14.258155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.002537
• LogD (pH = 7.4): 0.018965686
• Log P: 0.36581957
• Molar Refractivity: 38.4078 cm^3
• Polarizability: 14.218383 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%