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75501-05-2 molecular structure
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(2-amino-1H-1,3-benzodiazol-5-yl)(phenyl)methanol

ChemBase ID: 159825
Molecular Formular: C14H13N3O
Molecular Mass: 239.27252
Monoisotopic Mass: 239.10586205
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc([nH]2)N)C(c1ccccc1)O
Canonical SMILES:
OC(c1ccc2c(c1)nc([nH]2)N)c1ccccc1
InChI:
InChI=1S/C14H13N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8,13,18H,(H3,15,16,17)
InChIKey:
IUOONJFBASBHAA-UHFFFAOYSA-N

Cite this record

CBID:159825 http://www.chembase.cn/molecule-159825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-amino-1H-1,3-benzodiazol-5-yl)(phenyl)methanol
IUPAC Traditional name
(2-amino-1H-1,3-benzodiazol-5-yl)(phenyl)methanol
Synonyms
2-Amino-α-phenyl-1H-benzimidazole-6-methanol
2-Amino-α-phenyl-1H-benzimidazole-5-methanol
2-Amino-5(6)-[α-hydroxybenzyl]benzimidazole
CAS Number
75501-05-2
PubChem SID
162253960
PubChem CID
156347

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A593765 external link Add to cart
PubChem 156347 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 156347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.487874  H Acceptors
H Donor LogD (pH = 5.5) 0.73400736 
LogD (pH = 7.4) 1.4829202  Log P 2.1317184 
Molar Refractivity 70.2409 cm3 Polarizability 27.846853 Å3
Polar Surface Area 74.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A593765 external link
The major urinary metabolite of Mebendazole (M200500) in man.

REFERENCES

REFERENCES

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  • • Dawson, M., et al.: Br. J. Clin. Pharmacol., 19, 87 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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