2-(4-aminophenyl)(1-13C)acetic acid

• ChemBase ID: 135141
• Molecular Formular: C8H9NO2
• Molecular Mass: 152.15521484
• Monoisotopic Mass: 152.06668337
• SMILES: c1cc(ccc1C[13C](=O)O)N
• Canonical SMILES: O[13C](=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)/i8+1
• InChIKey: CSEWAUGPAQPMDC-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)(1-^1^3C)acetic acid
• IUPAC Traditional name: (4-aminophenyl)(^1^3C)acetic acid
• Synonyms: 2-(4-Aminophenyl)acetic acid-1-13C; 2-(4-氨基苯基)乙酸-1-13C

Database IDs

• CAS Number: 1173022-36-0
• MDL Number: MFCD04118143
• PubChem SID: 162229416
• PubChem CID: 66995528

CALCULATED PROPERTIES

• Acid pKa: 3.3917966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31137174
• LogD (pH = 7.4): -1.8528342
• Log P: -0.115898915
• Molar Refractivity: 42.066 cm^3
• Polarizability: 15.668244 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 152.16 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H9NO2

DETAILS

Sigma Aldrich - 603856

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.