(2S)-2-amino-3-(1H-indol-3-yl)(1-13C)propanoic acid

• ChemBase ID: 136176
• Molecular Formular: C11H12N2O2
• Molecular Mass: 205.21783484
• Monoisotopic Mass: 205.09323247
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H]([13C](=O)O)N
• Canonical SMILES: O[13C](=O)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i11+1
• InChIKey: QIVBCDIJIAJPQS-KYURPWGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-indol-3-yl)(1-^1^3C)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1H-indol-3-yl)(1-^1^3C)propanoic acid
• Synonyms: L-Tryptophan-1-13C; L-色氨酸-1-13C

Database IDs

• MDL Number: MFCD06804672
• PubChem SID: 162230447
• PubChem CID: 71309644

CALCULATED PROPERTIES

• Acid pKa: 2.5439286
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0856168
• LogD (pH = 7.4): -1.0892947
• Log P: -1.085457
• Molar Refractivity: 56.2028 cm^3
• Polarizability: 23.092001 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-285 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -30.5°, c = 1 in H2O
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 205.22 by atom % calculation
• Empirical Formula (Hill Notation): 13CC10H12N2O2

DETAILS

Sigma Aldrich - 604836

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.