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28052-84-8 molecular structure
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2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

ChemBase ID: 58292
Molecular Formular: C12H14N2O3
Molecular Mass: 234.25116
Monoisotopic Mass: 234.10044232
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)OC)CC(C(=O)O)N
Canonical SMILES:
COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
InChI:
InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
InChIKey:
KVNPSKDDJARYKK-UHFFFAOYSA-N

Cite this record

CBID:58292 http://www.chembase.cn/molecule-58292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
Synonyms
5-Methoxytryptophan
5-Methoxy-DL-tryptophan
5-METHOXY-DL-TRYPTOPHAN
CAS Number
28052-84-8
EC Number
248-800-0
MDL Number
MFCD00005650
Beilstein Number
26781
PubChem SID
24896893
162063055
PubChem CID
119802

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.21585  H Acceptors
H Donor LogD (pH = 5.5) -1.2436495 
LogD (pH = 7.4) -1.2473348  Log P -1.2436286 
Molar Refractivity 62.666 cm3 Polarizability 25.60248 Å3
Polar Surface Area 88.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
crystalline expand Show data source
Melting Point
~265 °C (dec.) expand Show data source
258-261 °C (dec.)(lit.) expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
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
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96.0% (NT) expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155448 external link
Light yellow crystals.
Sigma Aldrich - M4001 external link
Biochem/physiol Actions
5-Methoxy-DL-tryptophan is an amino acid derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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