3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid hydrochloride

• ChemBase ID: 30618
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1[nH]nc2c1CCCC2.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9;/h1-6H2,(H,11,12)(H,13,14);1H
• InChIKey: HTDUNWLWLYAYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(4,5,6,7-Tetrahydro-2H-indazol-3-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD11506482
• PubChem SID: 160993925
• PubChem CID: 46736427

CALCULATED PROPERTIES

• Acid pKa: 4.2896414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18093492
• LogD (pH = 7.4): -1.5455296
• Log P: 1.2184528
• Molar Refractivity: 52.7439 cm^3
• Polarizability: 19.685577 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false