1-methylazepane-2-carboxylic acid hydrochloride

• ChemBase ID: 143681
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: CN1CCCCCC1C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCCCCN1C.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-9-6-4-2-3-5-7(9)8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: PHHCDXJJVBJPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methylazepane-2-carboxylic acid hydrochloride
• Synonyms: 1-Methylazepane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD07781082
• PubChem SID: 162237898
• PubChem CID: 45595373

CALCULATED PROPERTIES

• Acid pKa: 1.9408306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5556521
• LogD (pH = 7.4): -1.5557948
• Log P: -1.5555907
• Molar Refractivity: 42.561 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H16ClNO2

DETAILS

Sigma Aldrich - CBR00944

Other Notes
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Legal Information
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