1-(2-chloroacetyl)piperidine-4-carboxylic acid

• ChemBase ID: 45669
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: N1(C(=O)CCl)CCC(C(=O)O)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H12ClNO3/c9-5-7(11)10-3-1-6(2-4-10)8(12)13/h6H,1-5H2,(H,12,13)
• InChIKey: PEQVHRULPWCLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloroacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Chloroacetyl)piperidine-4-carboxylic acid; N-Chloroacetylisonipecotic acid; 1-(2-Chloroacetyl)-4-piperidinecarboxylic acid; N-氯乙酰异六氢烟碱酸

Database IDs

• CAS Number: 318280-69-2
• EC Number: 000-000-0
• MDL Number: MFCD02093986
• PubChem SID: 162050432
• PubChem CID: 1991140

CALCULATED PROPERTIES

• Acid pKa: 4.1838818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3064334
• LogD (pH = 7.4): -3.0168405
• Log P: 0.027518257
• Molar Refractivity: 47.3944 cm^3
• Polarizability: 18.454739 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

• Storage Warning: 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: 98%