2-amino(2-13C)pentanedioic acid

• ChemBase ID: 137089
• Molecular Formular: C5H9NO4
• Molecular Mass: 148.12191484
• Monoisotopic Mass: 148.05651261
• SMILES: C(CC(=O)O)[13CH](C(=O)O)N
• Canonical SMILES: OC(=O)CC[13CH](C(=O)O)N
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/i3+1
• InChIKey: WHUUTDBJXJRKMK-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(2-^1^3C)pentanedioic acid
• IUPAC Traditional name: 2-amino(2-^1^3C)pentanedioic acid
• Synonyms: DL-Glutamic acid-2-13C; DL-谷氨酸-2-13C

Database IDs

• CAS Number: 108395-12-6
• MDL Number: MFCD00190315
• PubChem SID: 162231354; 24872182
• PubChem CID: 12248502

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 31.2877 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 148.12 by atom % calculation
• Linear Formula: HO2CCH2CH213CH(NH2)CO2H

DETAILS

Sigma Aldrich - 486574

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.