methyl azepane-2-carboxylate hydrochloride

• ChemBase ID: 249146
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(C1NCCCCC1)OC.Cl
• Canonical SMILES: COC(=O)C1CCCCCN1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)7-5-3-2-4-6-9-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: BNHXNHZLTSGLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl azepane-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl azepane-2-carboxylate hydrochloride
• Synonyms: methyl azepane-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16660246
• PubChem SID: 164305056
• PubChem CID: 52988133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4063151
• LogD (pH = 7.4): 0.83452404
• Log P: 0.93789
• Molar Refractivity: 42.0354 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%