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876715-72-9 molecular structure
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5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-amine

ChemBase ID: 17113
Molecular Formular: C10H9FN2S
Molecular Mass: 208.2552632
Monoisotopic Mass: 208.04704752
SMILES and InChIs

SMILES:
c1(Cc2sc(nc2)N)c(cccc1)F
Canonical SMILES:
Nc1ncc(s1)Cc1ccccc1F
InChI:
InChI=1S/C10H9FN2S/c11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-4,6H,5H2,(H2,12,13)
InChIKey:
MJWGGQHOCHEUHY-UHFFFAOYSA-N

Cite this record

CBID:17113 http://www.chembase.cn/molecule-17113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-amine
IUPAC Traditional name
5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-amine
Synonyms
5-(2-fluorobenzyl)-1,3-thiazol-2-amine
5-(2-Fluoro-benzyl)-thiazol-2-ylamine
CAS Number
876715-72-9
MDL Number
MFCD05863659
PubChem SID
160980420
PubChem CID
3387135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3387135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.370459  H Acceptors
H Donor LogD (pH = 5.5) 2.672618 
LogD (pH = 7.4) 2.8513274  Log P 2.854298 
Molar Refractivity 55.3318 cm3 Polarizability 20.284683 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97 - 99°C expand Show data source
Hydrophobicity(logP)
2.388 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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