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

• ChemBase ID: 150428
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: Cn1cc(c2c1cccc2)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cc1cn(c2c1cccc2)C)N
• InChI: InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
• InChIKey: ZADWXFSZEAPBJS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid
• Synonyms: 1-Methyl-L-tryptophan; 1-甲基-L-色氨酸

Database IDs

• CAS Number: 21339-55-9
• MDL Number: MFCD00467133
• PubChem SID: 24868339; 162244589
• PubChem CID: 676159

CALCULATED PROPERTIES

• Acid pKa: 2.5847883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8618704
• LogD (pH = 7.4): -0.8655367
• Log P: -0.8616844
• Molar Refractivity: 61.0995 cm^3
• Polarizability: 24.854212 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-245 °C(lit.)
• Optical Rotation: [α]24/D -8.0°, c = 2 in acetic acid

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14N2O2

DETAILS

Sigma Aldrich - 447439

Frequently Asked Questions
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Packaging
1, 5 g in glass bottle