ethyl 1-(aminomethyl)cyclopropane-1-carboxylate hydrochloride

• ChemBase ID: 55478
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CC1(CN)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1(CN)CC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-2-10-6(9)7(5-8)3-4-7;/h2-5,8H2,1H3;1H
• InChIKey: IWPIXNGIFMRSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(aminomethyl)cyclopropane-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-(aminomethyl)cyclopropane-1-carboxylate hydrochloride
• Synonyms: Ethyl 1-(aminomethyl)cyclopropanecarboxylate hydrochloride

Database IDs

• CAS Number: 400840-94-0
• MDL Number: MFCD18071250
• PubChem SID: 162060241
• PubChem CID: 56773585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7411876
• LogD (pH = 7.4): -1.6735274
• Log P: 0.22751386
• Molar Refractivity: 37.4938 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false