ethyl 1-(aminomethyl)cyclopropane-1-carboxylate

• ChemBase ID: 811368
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(CC1)(C(=O)OCC)CN
• Canonical SMILES: CCOC(=O)C1(CN)CC1
• InChI: InChI=1S/C7H13NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-5,8H2,1H3
• InChIKey: AYTOKAZVIPSHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(aminomethyl)cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-(aminomethyl)cyclopropane-1-carboxylate
• Synonyms: 1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 400840-94-0

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

Product Information

• Purity: 98%