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30616-38-7 molecular structure
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4-amino-2-(1,3-benzothiazol-2-yl)phenol

ChemBase ID: 14397
Molecular Formular: C13H10N2OS
Molecular Mass: 242.2963
Monoisotopic Mass: 242.05138395
SMILES and InChIs

SMILES:
c1(c2c(ccc(c2)N)O)nc2c(s1)cccc2
Canonical SMILES:
Nc1ccc(c(c1)c1nc2c(s1)cccc2)O
InChI:
InChI=1S/C13H10N2OS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
InChIKey:
UBRCBHVOYDSGKZ-UHFFFAOYSA-N

Cite this record

CBID:14397 http://www.chembase.cn/molecule-14397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-(1,3-benzothiazol-2-yl)phenol
IUPAC Traditional name
4-amino-2-(1,3-benzothiazol-2-yl)phenol
Synonyms
4-amino-2-(benzo[d]thiazol-2-yl)phenol
4-Amino-2-benzothiazol-2-yl-phenol
CAS Number
30616-38-7
MDL Number
MFCD00197455
PubChem SID
160977704
PubChem CID
5399223

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.172265  H Acceptors
H Donor LogD (pH = 5.5) 2.9389026 
LogD (pH = 7.4) 2.9972632  Log P 3.0057507 
Molar Refractivity 78.9116 cm3 Polarizability 27.66767 Å3
Polar Surface Area 59.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.708 expand Show data source
Hydrophobicity(logP)
2.184 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
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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