(3S)-piperidine-3-carboxylic acid

• ChemBase ID: 92381
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1C[C@H](CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CCCNC1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
• InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-piperidine-3-carboxylic acid
• IUPAC Traditional name: (+)-nipecotic acid
• Synonyms: (S)-(+)-Nipecotic acid; (R)-(-)-Nipecotic acid; (3R)-(-)-Piperidine-3-carboxylic acid; (S)-(+)-Nipecotic acid; (S)-(+)-3-Piperidinecarboxylic acid; (S)-(+)-Piperidine-3-carboxylic acid; Nip-OH; L-Nipecotic acid; (S)-Piperidine-3-carboxylic acid; (S)-(+)-甲酸哌啶; (S)-(+)-3-哌啶甲酸

Database IDs

• CAS Number: 59045-82-8; 25137-00-2
• MDL Number: MFCD01630787; MFCD01630807
• PubChem SID: 162079079; 24884154
• PubChem CID: 6575389

CALCULATED PROPERTIES

• Acid pKa: 3.7939725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.442196
• LogD (pH = 7.4): -2.435833
• Log P: -2.4356241
• Molar Refractivity: 32.9213 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-257°C; 254 °C (dec.)
• Optical Rotation: [α]/D 3.0 to 6.5°, c = 1 in H2O; +5 (c=1 in water)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Slc6a1(79212)

Product Information

• Purity: 96+%; 97%
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - 656364

Packaging
1, 10 g in glass bottle