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87029-84-3 molecular structure
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5-amino-2-hydroxybenzonitrile

ChemBase ID: 286827
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
Nc1cc(C#N)c(O)cc1
Canonical SMILES:
N#Cc1cc(N)ccc1O
InChI:
InChI=1S/C7H6N2O/c8-4-5-3-6(9)1-2-7(5)10/h1-3,10H,9H2
InChIKey:
CKAOIPFLGXRQSV-UHFFFAOYSA-N

Cite this record

CBID:286827 http://www.chembase.cn/molecule-286827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-hydroxybenzonitrile
IUPAC Traditional name
5-amino-2-hydroxybenzonitrile
Synonyms
5-Amino-2-hydroxybenzonitrile
CAS Number
87029-84-3
MDL Number
MFCD01646169
PubChem SID
180672358
PubChem CID
817719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 817719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.965228  H Acceptors
H Donor LogD (pH = 5.5) 0.68707937 
LogD (pH = 7.4) 0.685065  Log P 0.6968507 
Molar Refractivity 38.4609 cm3 Polarizability 13.907088 Å3
Polar Surface Area 70.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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