6-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid

• ChemBase ID: 67725
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: C1c2c(CCN1C(=O)OC(C)(C)C)c(n[nH]2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]nc2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-7-8(6-15)13-14-9(7)10(16)17/h4-6H2,1-3H3,(H,13,14)(H,16,17)
• InChIKey: IHDFHXCBQLIARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(tert-butoxycarbonyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
• Synonyms: 6-Boc-1,4,5,7-tetrahydropyrazolo-[3,4-c]pyridine-3-carboxylic acid; 6-Boc-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 821785-76-6
• MDL Number: MFCD10566759
• PubChem SID: 162033460
• PubChem CID: 21952852

CALCULATED PROPERTIES

• Acid pKa: 3.1472924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2051605
• LogD (pH = 7.4): -2.3320901
• Log P: 1.1222945
• Molar Refractivity: 68.0598 cm^3
• Polarizability: 25.50664 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%