2-amino-3-[(1,2,3,4,5,6-13C6)phenyl]propanoic acid

• ChemBase ID: 134854
• Molecular Formular: C9H11NO2
• Molecular Mass: 171.14506903
• Monoisotopic Mass: 171.09910763
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)C[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,7+1
• InChIKey: COLNVLDHVKWLRT-ZXJNGCBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(1,2,3,4,5,6-^1^3C₆)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(1,2,3,4,5,6-^1^3C₆)phenyl]propanoic acid
• Synonyms: (±)-2-Amino-3-phenyl-13C6,d5-propionic acid; DL-Phenyl-13C6,d5-alanine; DL-Phenyl-13C6-alanine; DL-苯基-13C6-丙氨酸

Database IDs

• MDL Number: MFCD00190351
• PubChem SID: 162229130
• PubChem CID: 71308946

CALCULATED PROPERTIES

• Acid pKa: 2.4692297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1845678
• LogD (pH = 7.4): -1.1878599
• Log P: -1.1844385
• Molar Refractivity: 45.1163 cm^3
• Polarizability: 17.887253 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-267 °C (dec.)(lit.); 266-267 °C(lit.)
• Mass Shift: M+11; M+6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 171.09 by atom % calculation; mol wt 176.05 by atom % calculation
• Linear Formula: 13C6D5CH2CH(NH2)COOH; 13C6H5CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 684597

包装
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.

Sigma Aldrich - 589411

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.