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13750-63-5 molecular structure
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(4-methyl-1,3-thiazol-2-yl)methanol

ChemBase ID: 83240
Molecular Formular: C5H7NOS
Molecular Mass: 129.18018
Monoisotopic Mass: 129.02483485
SMILES and InChIs

SMILES:
s1c(nc(c1)C)CO
Canonical SMILES:
Cc1csc(n1)CO
InChI:
InChI=1S/C5H7NOS/c1-4-3-8-5(2-7)6-4/h3,7H,2H2,1H3
InChIKey:
CQMPPPAHJBQCOY-UHFFFAOYSA-N

Cite this record

CBID:83240 http://www.chembase.cn/molecule-83240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methyl-1,3-thiazol-2-yl)methanol
IUPAC Traditional name
(4-methyl-1,3-thiazol-2-yl)methanol
Synonyms
(4-methyl-1,3-thiazol-2-yl)methanol
(4-Methyl-1,3-thiazol-2-yl)methanol
2-(Hydroxymethyl)-4-methyl-1,3-thiazole
CAS Number
13750-63-5
MDL Number
MFCD08236826
PubChem SID
162070359
PubChem CID
17750909

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.736753  H Acceptors
H Donor LogD (pH = 5.5) 0.06914202 
LogD (pH = 7.4) 0.0692242  Log P 0.06922545 
Molar Refractivity 32.0008 cm3 Polarizability 12.369779 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.053 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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