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MFCD00022453 molecular structure
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2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetic acid

ChemBase ID: 72138
Molecular Formular: C11H10N2O2S
Molecular Mass: 234.2743
Monoisotopic Mass: 234.04629857
SMILES and InChIs

SMILES:
c1(c(nc(s1)N)c1ccccc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1sc(nc1c1ccccc1)N
InChI:
InChI=1S/C11H10N2O2S/c12-11-13-10(7-4-2-1-3-5-7)8(16-11)6-9(14)15/h1-5H,6H2,(H2,12,13)(H,14,15)
InChIKey:
DKCCMQRKDKYYCA-UHFFFAOYSA-N

Cite this record

CBID:72138 http://www.chembase.cn/molecule-72138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetic acid
IUPAC Traditional name
(2-amino-4-phenyl-1,3-thiazol-5-yl)acetic acid
Synonyms
2-(2-amino-4-phenylthiazol-5-yl)acetic acid
(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetic acid
2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetic acid
MDL Number
MFCD00022453
PubChem SID
162037294
PubChem CID
291865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 291865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8914137  H Acceptors
H Donor LogD (pH = 5.5) 1.4442418 
LogD (pH = 7.4) -0.30740067  Log P 1.9672211 
Molar Refractivity 61.296 cm3 Polarizability 24.376087 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.299 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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