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6548-09-0 molecular structure
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2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid

ChemBase ID: 148152
Molecular Formular: C11H11BrN2O2
Molecular Mass: 283.12124
Monoisotopic Mass: 282.0003896
SMILES and InChIs

SMILES:
c1cc2c(cc1Br)c(c[nH]2)CC(C(=O)O)N
Canonical SMILES:
NC(C(=O)O)Cc1c[nH]c2c1cc(Br)cc2
InChI:
InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKey:
KZDNJQUJBMDHJW-UHFFFAOYSA-N

Cite this record

CBID:148152 http://www.chembase.cn/molecule-148152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
Synonyms
5-Bromo-DL-tryptophan
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
5-溴-DL-色氨酸
CAS Number
6548-09-0
EC Number
229-464-4
MDL Number
MFCD00005648
PubChem SID
24892066
162242329
PubChem CID
96735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5102473  H Acceptors
H Donor LogD (pH = 5.5) -0.31744742 
LogD (pH = 7.4) -0.3215083  Log P -0.31749135 
Molar Refractivity 63.8256 cm3 Polarizability 25.843113 Å3
Polar Surface Area 79.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
264 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
-0.535 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C11H11BrN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B82707 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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