2-amino(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 135930
• Molecular Formular: C7H7NO2
• Molecular Mass: 143.09190903
• Monoisotopic Mass: 143.0678075
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)C(=O)O)N
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1N
• InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: RWZYAGGXGHYGMB-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 2-amino(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 2-AA-13C6; 2-Aminobenzoic acid-13C6; Anthranilic acid-(ring-13C6); 2-氨基苯甲酸-13C6; 邻氨基苯甲酸-环-13C6

Database IDs

• CAS Number: 335081-06-6
• MDL Number: MFCD01317338
• PubChem SID: 162230201
• PubChem CID: 71309495

CALCULATED PROPERTIES

• Acid pKa: 4.8926735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60402405
• LogD (pH = 7.4): -1.1480052
• Log P: 1.4519027
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 13.810181 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 143.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C6CH7NO2

DETAILS

Sigma Aldrich - 709530

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.