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1629-95-4 molecular structure
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2-amino-5,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

ChemBase ID: 12713
Molecular Formular: C9H12N2OS
Molecular Mass: 196.26938
Monoisotopic Mass: 196.06703401
SMILES and InChIs

SMILES:
s1c(nc2c1C(=O)CC(C2)(C)C)N
Canonical SMILES:
O=C1CC(C)(C)Cc2c1sc(n2)N
InChI:
InChI=1S/C9H12N2OS/c1-9(2)3-5-7(6(12)4-9)13-8(10)11-5/h3-4H2,1-2H3,(H2,10,11)
InChIKey:
KFWIDHVBJCCTNN-UHFFFAOYSA-N

Cite this record

CBID:12713 http://www.chembase.cn/molecule-12713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
IUPAC Traditional name
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
Synonyms
2-Amino-5,5-dimethyl-5,6-dihydrobenzothiazol-7(4H)-one
2-amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one
2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one
CAS Number
1629-95-4
MDL Number
MFCD00170187
PubChem SID
160976020
PubChem CID
587874

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.538043  H Acceptors
H Donor LogD (pH = 5.5) 1.3868884 
LogD (pH = 7.4) 1.3886408  Log P 1.388663 
Molar Refractivity 52.0928 cm3 Polarizability 19.661367 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212 - 214°C expand Show data source
Partition Coefficient
1.807 expand Show data source
Hydrophobicity(logP)
1.654 expand Show data source
Storage Warning
IRRITANT expand Show data source
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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