2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 55183
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: N1(N=C(CC1)C)CC(=O)O.Cl
• Canonical SMILES: CC1=NN(CC1)CC(=O)O.Cl
• InChI: InChI=1S/C6H10N2O2.ClH/c1-5-2-3-8(7-5)4-6(9)10;/h2-4H2,1H3,(H,9,10);1H
• InChIKey: LXCKEPWLTQNLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3-methyl-4,5-dihydropyrazol-1-yl)acetic acid hydrochloride
• Synonyms: (3-Methyl-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 1134333-91-7
• MDL Number: MFCD13250113
• PubChem SID: 162059946
• PubChem CID: 53433473

CALCULATED PROPERTIES

• Acid pKa: 4.2723975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9083458
• LogD (pH = 7.4): -3.6222265
• Log P: -0.9280522
• Molar Refractivity: 35.5702 cm^3
• Polarizability: 13.778547 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false