methyl (1s,3s)-3-aminocyclobutane-1-carboxylate hydrochloride

• ChemBase ID: 266669
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: [C@H]1(C(=O)OC)C[C@H](C1)N.Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](C1)N.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-9-6(8)4-2-5(7)3-4;/h4-5H,2-3,7H2,1H3;1H/t4-,5+
• InChIKey: BTPCSIFZLLWYTE-JEVYUYNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1s,3s)-3-aminocyclobutane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1s,3s)-3-aminocyclobutane-1-carboxylate hydrochloride
• Synonyms: methyl 3-aminocyclobutane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11099895
• PubChem SID: 164322579
• PubChem CID: 43810936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.370557
• LogD (pH = 7.4): -2.9473498
• Log P: -0.3466871
• Molar Refractivity: 32.74 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: 189 - 191°C
• Hydrophobicity(logP): 0.304

Product Information

• Purity: 95%