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6383-70-6 molecular structure
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2-amino-3-[5-(benzyloxy)-1H-indol-3-yl]propanoic acid

ChemBase ID: 53613
Molecular Formular: C18H18N2O3
Molecular Mass: 310.34712
Monoisotopic Mass: 310.13174245
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)OCc1ccccc1)CC(C(=O)O)N
Canonical SMILES:
OC(=O)C(Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)N
InChI:
InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
InChIKey:
DFGNDJBYANKHIO-UHFFFAOYSA-N

Cite this record

CBID:53613 http://www.chembase.cn/molecule-53613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-[5-(benzyloxy)-1H-indol-3-yl]propanoic acid
IUPAC Traditional name
2-amino-3-[5-(benzyloxy)-1H-indol-3-yl]propanoic acid
Synonyms
DL-5-BENZYLOXYTRIPTOPHAN
5-(Benzyloxy)tryptophan
5-Benzyloxy-DL-tryptophan
5-BENZYLOXY-DL-TRYPTOPHAN
CAS Number
6383-70-6
1956-25-8
EC Number
228-980-7
MDL Number
MFCD00037968
PubChem SID
24891637
162058376
PubChem CID
97908

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0971665  H Acceptors
H Donor LogD (pH = 5.5) 0.48075753 
LogD (pH = 7.4) 0.47701982  Log P 0.4807476 
Molar Refractivity 87.2786 cm3 Polarizability 35.205364 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
light yellow crystalline expand Show data source
Storage Condition
0°C, Desiccate 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
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202274 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150453 external link
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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