methyl 1-aminocyclobutane-1-carboxylate hydrochloride

• ChemBase ID: 71028
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1(CCC1)(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C1(N)CCC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-9-5(8)6(7)3-2-4-6;/h2-4,7H2,1H3;1H
• InChIKey: LLCSDOKIBIMJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-aminocyclobutane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-aminocyclobutane-1-carboxylate hydrochloride
• Synonyms: Methyl 1-aminocyclobutanecarboxylate hydrochloride; methyl 1-aminocyclobutane-1-carboxylate hydrochloride

Database IDs

• CAS Number: 92398-47-5
• MDL Number: MFCD04115288
• PubChem SID: 162036734
• PubChem CID: 42614147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8043457
• LogD (pH = 7.4): -0.20171265
• Log P: 0.13669886
• Molar Refractivity: 32.6245 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.065

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95.0; 95+%