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1177273-58-3 molecular structure
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(1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine

ChemBase ID: 307553
Molecular Formular: C10H13N3
Molecular Mass: 175.23032
Monoisotopic Mass: 175.11094743
SMILES and InChIs

SMILES:
n1c(n(c2c1cccc2)CC)CN
Canonical SMILES:
NCc1nc2c(n1CC)cccc2
InChI:
InChI=1S/C10H13N3/c1-2-13-9-6-4-3-5-8(9)12-10(13)7-11/h3-6H,2,7,11H2,1H3
InChIKey:
JODSAKGGJDQULV-UHFFFAOYSA-N

Cite this record

CBID:307553 http://www.chembase.cn/molecule-307553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine
IUPAC Traditional name
(1-ethyl-1,3-benzodiazol-2-yl)methanamine
Synonyms
1-(1-ethyl-1H-benzimidazol-2-yl)methanamine
CAS Number
1177273-58-3
MDL Number
MFCD06655844

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4017432 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4197339  LogD (pH = 7.4) 0.2692012 
Log P 1.0389229  Molar Refractivity 52.4142 cm3
Polarizability 21.66976 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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