{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}methanamine

• ChemBase ID: 267456
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c12c(c(nn1C)C)cc(cn2)CN
• Canonical SMILES: NCc1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H12N4/c1-6-8-3-7(4-10)5-11-9(8)13(2)12-6/h3,5H,4,10H2,1-2H3
• InChIKey: QBNWQDQVJPAFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}methanamine
• IUPAC Traditional name: {1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl}methanamine
• Synonyms: {1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}methanamine

Database IDs

• MDL Number: MFCD12913271
• PubChem SID: 164323366
• PubChem CID: 45792623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1137674
• LogD (pH = 7.4): -1.9150721
• Log P: -0.17308801
• Molar Refractivity: 62.1497 cm^3
• Polarizability: 19.970402 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%