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57667-50-2 molecular structure
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1-propyl-1H-1,3-benzodiazol-2-amine

ChemBase ID: 57085
Molecular Formular: C10H13N3
Molecular Mass: 175.23032
Monoisotopic Mass: 175.11094743
SMILES and InChIs

SMILES:
c1ccc2n(c(nc2c1)N)CCC
Canonical SMILES:
CCCn1c(N)nc2c1cccc2
InChI:
InChI=1S/C10H13N3/c1-2-7-13-9-6-4-3-5-8(9)12-10(13)11/h3-6H,2,7H2,1H3,(H2,11,12)
InChIKey:
MGKUHRRJQCKXOW-UHFFFAOYSA-N

Cite this record

CBID:57085 http://www.chembase.cn/molecule-57085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-propyl-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
1-propyl-1,3-benzodiazol-2-amine
Synonyms
1-Propyl-1H-benzoimidazol-2-ylamine
1-Propyl-1H-benzimidazol-2-amine
CAS Number
57667-50-2
MDL Number
MFCD00964693
PubChem SID
162061848
PubChem CID
799602

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.82652587  LogD (pH = 7.4) 1.6229165 
Log P 2.2178345  Molar Refractivity 53.3115 cm3
Polarizability 21.25804 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 116°C expand Show data source
Partition Coefficient
2.328 expand Show data source
Hydrophobicity(logP)
2.354 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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