2-acetamido-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 89734
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: [nH]1c2ccccc2c(c1)CC(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: N-acetyltryptophan
• Synonyms: DL-ACETYL TRYPTOPHAN; Ac-DL-Trp-OH; N-Acetyl-DL-tryptophan 99%; N-Acetyl-DL-tryptophan; N-ACETYL-DL-TRYPTOPHAN; N-乙酰-DL-色氨酸

Database IDs

• CAS Number: 87-32-1
• EC Number: 201-739-3
• MDL Number: MFCD00005644
• Beilstein Number: 89478
• PubChem SID: 162076590; 24891071
• PubChem CID: 2002

CALCULATED PROPERTIES

• Acid pKa: 4.1183767
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.40099344
• LogD (pH = 7.4): -2.0920737
• Log P: 0.99522364
• Molar Refractivity: 65.6466 cm^3
• Polarizability: 26.452345 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 M NaOH: soluble0.1 g/10 mL, clear, colorless to almost colorless
• Melting Point: 204-206 °C (dec.)(lit.); 204-206°C (dec.); 205(dec.)°C; 206-208 °C; ca 205°C dec.
• Optical Rotation: [α]/D -0.1 to +0.1, c = 1 g/10 mL in 1 M NaOH

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Keep Cold
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; ≥99.0% (T); 98%; 99%; 99.0-101.0% (w/w)
• Grade: puriss.
• Suitability: corresponds for identity (IR)
• Ignition Residue: ≤0.1%
• Impurities: ≤0.5% free tryptophan; ≤10 mg/kg heavy metals
• Cation Traces: Fe: ≤10 mg/kg; NH4+: ≤200 mg/kg
• Loss on Drying: ≤0.5% loss on drying
• Quality Level: GMP
• Empirical Formula (Hill Notation): C13H14N2O3

DETAILS

MP Biomedicals - 02100142

Purity: 99%
Crystalline

MP Biomedicals - 05212425

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A6251

包装
1 kg in poly bottle
5, 25 g in poly bottle

Sigma Aldrich - 855804

Packaging
100 g in glass bottle