1-(2-aminoethyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 240810
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1(C(=O)O)(CC1)CCN.Cl
• Canonical SMILES: NCCC1(CC1)C(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c7-4-3-6(1-2-6)5(8)9;/h1-4,7H2,(H,8,9);1H
• InChIKey: KZPRQMRSERJNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: 1-(2-aminoethyl)cyclopropane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22392220
• PubChem SID: 164296720
• PubChem CID: 71756635

CALCULATED PROPERTIES

• Acid pKa: 4.323938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2721558
• LogD (pH = 7.4): -2.249954
• Log P: -2.2500186
• Molar Refractivity: 32.7311 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -2.427

Product Information

• Purity: 95%