[5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanamine; oxalic acid

• ChemBase ID: 51086
• Molecular Formular: C12H20N4O4
• Molecular Mass: 284.3116
• Monoisotopic Mass: 284.14845514
• SMILES: c12c([nH]nc2CN)CCN(C1)C(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCc1n[nH]c2c1CN(CC2)C(C)C
• InChI: InChI=1S/C10H18N4.C2H2O4/c1-7(2)14-4-3-9-8(6-14)10(5-11)13-12-9;3-1(4)2(5)6/h7H,3-6,11H2,1-2H3,(H,12,13);(H,3,4)(H,5,6)
• InChIKey: RFJJUWSGYMBQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanamine; oxalic acid
• IUPAC Traditional name: oxalic acid; {5-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanamine
• Synonyms: [(5-Isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridin-3-yl)methyl]amine oxalate

Database IDs

• MDL Number: MFCD13248815
• PubChem SID: 162055849
• PubChem CID: 45382076

CALCULATED PROPERTIES

• Acid pKa: 13.91186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.6124806
• LogD (pH = 7.4): -2.2636817
• Log P: -0.069361955
• Molar Refractivity: 58.7042 cm^3
• Polarizability: 22.264282 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false