(2S)-2-amino(1-13C)hexanedioic acid

• ChemBase ID: 135700
• Molecular Formular: C6H11NO4
• Molecular Mass: 162.14849484
• Monoisotopic Mass: 162.07216268
• SMILES: C(C[C@@H]([13C](=O)O)N)CC(=O)O
• Canonical SMILES: OC(=O)CCC[C@@H]([13C](=O)O)N
• InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/i6+1
• InChIKey: OYIFNHCXNCRBQI-JGTYJTGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1-^1^3C)hexanedioic acid
• IUPAC Traditional name: (2S)-2-amino(1-^1^3C)hexanedioic acid
• Synonyms: (S)-2-Aminohexanedioic acid-1-13C; L-Homoglutamic acid-1-13C; L-2-Aminoadipic acid-1-13C; (S)-2-氨基己二酸-1-13C; L-高谷氨酸-1-13C; L-2-氨基己二酸-1-13C

Database IDs

• MDL Number: MFCD10566947
• PubChem SID: 162229973
• PubChem CID: 71309382

CALCULATED PROPERTIES

• Acid pKa: 2.0144308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8650444
• LogD (pH = 7.4): -5.627056
• Log P: -2.799617
• Molar Refractivity: 35.8887 cm^3
• Polarizability: 14.494345 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 162.15 by atom % calculation
• Linear Formula: HO2C(CH2)3CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 656976

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.