1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 143737
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1cnn(c1)CC1(CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(CC1)Cn1cccn1.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c11-7(12)8(2-3-8)6-10-5-1-4-9-10;/h1,4-5H,2-3,6H2,(H,11,12);1H
• InChIKey: CHGMNKIQZROTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: 1-(1H-Pyrazol-1-ylmethyl)cyclopropanecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18071232
• PubChem SID: 162237954
• PubChem CID: 50944205

CALCULATED PROPERTIES

• Acid pKa: 3.923738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8455138
• LogD (pH = 7.4): -2.4572775
• Log P: 0.6532974
• Molar Refractivity: 53.0187 cm^3
• Polarizability: 16.180937 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): C8H11ClN2O2

DETAILS

Sigma Aldrich - CBR00901

Other Notes
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