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1038387-96-0 molecular structure
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(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methanamine

ChemBase ID: 309325
Molecular Formular: C10H13N3
Molecular Mass: 175.23032
Monoisotopic Mass: 175.11094743
SMILES and InChIs

SMILES:
n1c(n(c2c1cc(cc2)CN)C)C
Canonical SMILES:
NCc1ccc2c(c1)nc(n2C)C
InChI:
InChI=1S/C10H13N3/c1-7-12-9-5-8(6-11)3-4-10(9)13(7)2/h3-5H,6,11H2,1-2H3
InChIKey:
WGRMSEJGFWVFQW-UHFFFAOYSA-N

Cite this record

CBID:309325 http://www.chembase.cn/molecule-309325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methanamine
IUPAC Traditional name
(1,2-dimethyl-1,3-benzodiazol-5-yl)methanamine
Synonyms
1-(1,2-dimethyl-1H-benzimidazol-5-yl)methanamine
CAS Number
1038387-96-0
MDL Number
MFCD18381913

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.773628  LogD (pH = 7.4) -1.1468114 
Log P 0.7320132  Molar Refractivity 52.7793 cm3
Polarizability 21.58327 Å3 Polar Surface Area 43.84 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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