methyl (2S)-piperidine-2-carboxylate hydrochloride

• ChemBase ID: 63631
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: Cl.[C@@H]1(C(=O)OC)CCCCN1
• Canonical SMILES: COC(=O)[C@@H]1CCCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h6,8H,2-5H2,1H3;1H/t6-;/m0./s1
• InChIKey: APCHKWZTSCBBJX-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-piperidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S)-piperidine-2-carboxylate hydrochloride
• Synonyms: Methyl (S)-piperidine-2-carboxylate hydrochloride; Methyl (2S)-piperidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 18650-39-0
• MDL Number: MFCD00672366
• PubChem SID: 162029370
• PubChem CID: 13246232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5704855
• LogD (pH = 7.4): 0.4386968
• Log P: 0.4933213
• Molar Refractivity: 37.4344 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%