2-(13C,2H3)methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 135653
• Molecular Formular: C6H11NO2
• Molecular Mass: 130.14969484
• Monoisotopic Mass: 130.08233344
• SMILES: [13CH3]C1(CCCN1)C(=O)O
• Canonical SMILES: OC(=O)C1([13CH3])CCCN1
• InChI: InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/i1+1
• InChIKey: LWHHAVWYGIBIEU-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C,^2H₃)methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 2-(^1^3C,^2H₃)methylpyrrolidine-2-carboxylic acid
• Synonyms: 2-Methyl-13C,d3 proline; 2-甲基-13C,d3 脯氨酸

Database IDs

• CAS Number: 1173023-47-6
• PubChem SID: 162229926
• PubChem CID: 71309354

CALCULATED PROPERTIES

• Acid pKa: 2.0238135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1359725
• LogD (pH = 7.4): -2.1358905
• Log P: -2.1358702
• Molar Refractivity: 32.7776 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

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 133.10 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5D3H8NO2

DETAILS

Sigma Aldrich - 682152

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.