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123217-00-5 molecular structure
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5-(2,3-dimethylphenoxymethyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 311680
Molecular Formular: C11H13N3OS
Molecular Mass: 235.30542
Monoisotopic Mass: 235.07793305
SMILES and InChIs

SMILES:
s1c(nnc1COc1c(c(ccc1)C)C)N
Canonical SMILES:
Nc1nnc(s1)COc1cccc(c1C)C
InChI:
InChI=1S/C11H13N3OS/c1-7-4-3-5-9(8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKey:
QGXXUPNUTLOJFQ-UHFFFAOYSA-N

Cite this record

CBID:311680 http://www.chembase.cn/molecule-311680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,3-dimethylphenoxymethyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(2,3-dimethylphenoxymethyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CAS Number
123217-00-5
MDL Number
MFCD01346791

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2704253  LogD (pH = 7.4) 2.270427 
Log P 2.270427  Molar Refractivity 66.0481 cm3
Polarizability 24.037664 Å3 Polar Surface Area 61.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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