1-methylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15715
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: CN1CCC(CC1)C(=O)O.Cl
• Canonical SMILES: CN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: NLUDEWJJEMHIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-Methylpiperidine-4-carboxylic acid hydrochloride; 1-Methylpiperidine-4-carboxylic acid hydrochloride 98%; N-Methylisonipecotic acid hydrochloride; 1-Methylpiperidine-4-carboxylic acid hydrochloride; 1-甲基哌啶-4-羧酸盐酸盐

Database IDs

• CAS Number: 71985-80-3; 52700-61-5
• MDL Number: MFCD00190235
• PubChem SID: 160979022
• PubChem CID: 2760043

CALCULATED PROPERTIES

• Acid pKa: 4.230609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4834895
• LogD (pH = 7.4): -2.4686625
• Log P: -2.4667442
• Molar Refractivity: 38.37 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225°C; 226 - 228°C; 226-228°C
• Hydrophobicity(logP): -2.406

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%; 98%