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

• ChemBase ID: 125164
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: O=C(O)C(N)Cc1c2ccccc2n(c1)C
• Canonical SMILES: OC(=O)C(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)
• InChIKey: ZADWXFSZEAPBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 1-methyltryptophan
• Synonyms: 1-Methyl-DL-tryptophan; DL-1-Methyltryptophan; ARBRIN; 1-Methyltryptophan; 1-Methyl-DL-tryptophan; 1-甲基-DL-色氨酸

Database IDs

• CAS Number: 26988-72-7
• EC Number: 248-157-6
• MDL Number: MFCD00005803
• PubChem SID: 162219514; 24888516
• PubChem CID: 98112
• CHEMBL: 504816
• Chemspider ID: 88584
• Wikipedia Title: 1-Methyltryptophan

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: 250 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14N2O2

DETAILS

Sigma Aldrich - 860646

Packaging
1 g in glass bottle
250 mg in glass bottle