pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15874
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C1C(CNC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CNCC1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c7-5(8)4-1-2-6-3-4;/h4,6H,1-3H2,(H,7,8);1H
• InChIKey: OYCLYMMIZJWYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: Pyrrolidine-3-carboxylic acid hydrochloride; β-Proline hydrochloride; Pyrrolidine-3-carboxylic acid hydrochloride; (±)-Pyrrolidine-3-carboxylic acid hydrochloride; DL-beta-Proline hydrochloride; β-脯氨酸 盐酸盐; 吡咯烷-3-羧酸 盐酸盐

Database IDs

• CAS Number: 953079-94-2
• MDL Number: MFCD06801272
• PubChem SID: 160979181
• PubChem CID: 44890816

CALCULATED PROPERTIES

• Acid pKa: 3.6427896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.884873
• LogD (pH = 7.4): -2.8800323
• Log P: -2.8800871
• Molar Refractivity: 28.3203 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-38°C; 33-38 °C
• Flash Point: >110 °C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39; 26-39-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H10ClNO2

DETAILS

Sigma Aldrich - 715581

Packaging
1 g in glass bottle