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63502-89-6 molecular structure
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3-hydroxybenzene-1-carboximidamide hydrochloride

ChemBase ID: 51225
Molecular Formular: C7H9ClN2O
Molecular Mass: 172.61216
Monoisotopic Mass: 172.0403406
SMILES and InChIs

SMILES:
C(=N)(c1cc(O)ccc1)N.Cl
Canonical SMILES:
Oc1cccc(c1)C(=N)N.Cl
InChI:
InChI=1S/C7H8N2O.ClH/c8-7(9)5-2-1-3-6(10)4-5;/h1-4,10H,(H3,8,9);1H
InChIKey:
WAGGXXBNIACBLQ-UHFFFAOYSA-N

Cite this record

CBID:51225 http://www.chembase.cn/molecule-51225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxybenzene-1-carboximidamide hydrochloride
IUPAC Traditional name
3-hydroxybenzenecarboximidamide hydrochloride
Synonyms
3-hydroxybenzene-1-carboximidamide hydrochloride
3-Hydroxybenzamidine hydrochloride
CAS Number
63502-89-6
MDL Number
MFCD09954378
PubChem SID
162055988
PubChem CID
17788747

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.29093  H Acceptors
H Donor LogD (pH = 5.5) -1.7471821 
LogD (pH = 7.4) -0.65227646  Log P 0.2522954 
Molar Refractivity 49.7114 cm3 Polarizability 14.62243 Å3
Polar Surface Area 70.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.084 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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