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

• ChemBase ID: 135539
• Molecular Formular: C8H9NO2
• Molecular Mass: 157.11848903
• Monoisotopic Mass: 157.08345756
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[C@H](C(=O)O)N
• Canonical SMILES: N[C@H]([13c]1[13cH][13cH][13cH][13cH][13cH]1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ZGUNAGUHMKGQNY-MXCTURFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-[(1,2,3,4,5,6-^1^3C₆)phenyl]acetic acid
• IUPAC Traditional name: (S)-amino(1,2,3,4,5,6-^1^3C₆)phenylacetic acid
• Synonyms: D-(-)-α-Phenylglycine-13C6 (phenyl-13C6); D-(-)-α-Phenylglycine-(phenyl-13C6); D-(-)-α-苯甘氨酸-13C6（苯基-13C6）; D-(-)-α-Phenylglycine-phenyl-13C6

Database IDs

• MDL Number: MFCD09842739
• PubChem SID: 162229813
• PubChem CID: 71309299

CALCULATED PROPERTIES

• Acid pKa: 2.2288363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4721358
• LogD (pH = 7.4): -1.4860865
• Log P: -1.4724004
• Molar Refractivity: 40.3613 cm^3
• Polarizability: 16.044256 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C (dec.)
• Mass Shift: 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: 99 atom % 13C
• Empirical Formula (Hill Notation): 13C6C2H8NO2

DETAILS

Sigma Aldrich - 682829

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.