2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 104360
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: Cc1cccc2c1[nH]cc2CC(N)C(=O)O
• Canonical SMILES: Cc1cccc2c1[nH]cc2CC(C(=O)O)N
• InChI: InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
• InChIKey: KBOZNJNHBBROHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: 7-METHYL-DL-TRYPTOPHAN; 7-Methyl-DL-tryptophan

Database IDs

• CAS Number: 17332-70-6
• MDL Number: MFCD00056926
• PubChem SID: 24897247; 162091896
• PubChem CID: 222688

CALCULATED PROPERTIES

• Acid pKa: 2.6296701
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.57209843
• LogD (pH = 7.4): -0.5755406
• Log P: -0.57187486
• Molar Refractivity: 61.244 cm^3
• Polarizability: 24.857859 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C12H14N2O2

DETAILS

MP Biomedicals - 02155684

Off-white crystals.

Sigma Aldrich - M8379

Biochem/physiol Actions
7-Methyl-DL-tryptophan is a tryptophan analog.