ethyl 1-aminocyclopropane-1-carboxylate hydrochloride

• ChemBase ID: 67621
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1(CC1)(C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)C1(N)CC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-2-9-5(8)6(7)3-4-6;/h2-4,7H2,1H3;1H
• InChIKey: XFNUTZWASODOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-aminocyclopropane-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-aminocyclopropane-1-carboxylate hydrochloride
• Synonyms: 1-Aminocyclopropane-1-carboxylic acid ethyl ester hydrochloride; Ethyl 1-aminocyclopropanecarboxylate hydrochloride

Database IDs

• CAS Number: 42303-42-4
• MDL Number: MFCD00190747
• PubChem SID: 162033356
• PubChem CID: 386203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6667749
• LogD (pH = 7.4): -0.17456454
• Log P: 0.04893814
• Molar Refractivity: 32.7721 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%