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109540-56-9 molecular structure
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1-amino-3-(1H-1,3-benzodiazol-1-yl)propan-2-ol

ChemBase ID: 18661
Molecular Formular: C10H13N3O
Molecular Mass: 191.22972
Monoisotopic Mass: 191.10586205
SMILES and InChIs

SMILES:
n1(cnc2c1cccc2)CC(O)CN
Canonical SMILES:
NCC(Cn1cnc2c1cccc2)O
InChI:
InChI=1S/C10H13N3O/c11-5-8(14)6-13-7-12-9-3-1-2-4-10(9)13/h1-4,7-8,14H,5-6,11H2
InChIKey:
AOSFMYBATFLTAQ-UHFFFAOYSA-N

Cite this record

CBID:18661 http://www.chembase.cn/molecule-18661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-(1H-1,3-benzodiazol-1-yl)propan-2-ol
IUPAC Traditional name
1-amino-3-(1,3-benzodiazol-1-yl)propan-2-ol
Synonyms
1-Amino-3-benzoimidazol-1-yl-propan-2-ol
CAS Number
109540-56-9
MDL Number
MFCD08144110
PubChem SID
160981968
PubChem CID
6484559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 6484559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.433999  H Acceptors
H Donor LogD (pH = 5.5) -3.2453046 
LogD (pH = 7.4) -2.1724367  Log P 0.055861313 
Molar Refractivity 53.7775 cm3 Polarizability 22.245728 Å3
Polar Surface Area 64.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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