3-(1H-pyrazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 143950
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1cnn(c1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCn1cccn1.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c9-6(10)2-5-8-4-1-3-7-8;/h1,3-4H,2,5H2,(H,9,10);1H
• InChIKey: YJNKXIAOMFBRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyrazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(1H-Pyrazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13186028
• PubChem SID: 162238167
• PubChem CID: 53398855

CALCULATED PROPERTIES

• Acid pKa: 3.940273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4675608
• LogD (pH = 7.4): -3.085284
• Log P: 0.016714463
• Molar Refractivity: 45.7454 cm^3
• Polarizability: 13.241529 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H9ClN2O2

DETAILS

Sigma Aldrich - CBR00771

Other Notes
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