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87-32-1 molecular structure
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2-acetamido-3-(1H-indol-3-yl)propanoic acid

ChemBase ID: 89734
Molecular Formular: C13H14N2O3
Molecular Mass: 246.26186
Monoisotopic Mass: 246.10044232
SMILES and InChIs

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

Cite this record

CBID:89734 http://www.chembase.cn/molecule-89734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
87-32-1
EC Number
201-739-3
MDL Number
MFCD00005644
Beilstein Number
89478
PubChem SID
24891071
162076590
PubChem CID
2002

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1183767  H Acceptors
H Donor LogD (pH = 5.5) -0.40099344 
LogD (pH = 7.4) -2.0920737  Log P 0.99522364 
Molar Refractivity 65.6466 cm3 Polarizability 26.452345 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 M NaOH: soluble0.1 g/10 mL, clear, colorless to almost colorless expand Show data source
Melting Point
204-206 °C (dec.)(lit.) expand Show data source
204-206°C (dec.) expand Show data source
205(dec.)°C expand Show data source
206-208 °C expand Show data source
ca 205°C dec. expand Show data source
Optical Rotation
[α]/D -0.1 to +0.1, c = 1 g/10 mL in 1 M NaOH expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
Storage Warning
Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
≥99.0% (T) expand Show data source
98% expand Show data source
99% expand Show data source
99.0-101.0% (w/w) expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
corresponds for identity (IR) expand Show data source
Ignition Residue
≤0.1% expand Show data source
Impurities
≤0.5% free tryptophan expand Show data source
≤10 mg/kg heavy metals expand Show data source
Cation Traces
Fe: ≤10 mg/kg expand Show data source
NH4+: ≤200 mg/kg expand Show data source
Loss on Drying
≤0.5% loss on drying expand Show data source
Quality Level
GMP expand Show data source
Empirical Formula (Hill Notation)
C13H14N2O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02100142 external link
Purity: 99%
Crystalline
MP Biomedicals - 05212425 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A6251 external link
包装
1 kg in poly bottle
5, 25 g in poly bottle
Sigma Aldrich - 855804 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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