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MFCD07366471 molecular structure
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4-(2-aminophenyl)benzoic acid hydrochloride

ChemBase ID: 91547
Molecular Formular: C13H12ClNO2
Molecular Mass: 249.69288
Monoisotopic Mass: 249.05565631
SMILES and InChIs

SMILES:
Nc1ccccc1c1ccc(cc1)C(=O)O.Cl
Canonical SMILES:
Nc1ccccc1c1ccc(cc1)C(=O)O.Cl
InChI:
InChI=1S/C13H11NO2.ClH/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16;/h1-8H,14H2,(H,15,16);1H
InChIKey:
WPSGBZWICFNKJZ-UHFFFAOYSA-N

Cite this record

CBID:91547 http://www.chembase.cn/molecule-91547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminophenyl)benzoic acid hydrochloride
IUPAC Traditional name
4-(2-aminophenyl)benzoic acid hydrochloride
Synonyms
2'-Amino-[1,1'-biphenyl]-4-carboxylic acid hydrochloride
MDL Number
MFCD07366471
PubChem SID
162078246
PubChem CID
44119711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7316 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2336745  H Acceptors
H Donor LogD (pH = 5.5) 0.9903509 
LogD (pH = 7.4) -0.67413366  Log P 1.9992981 
Molar Refractivity 63.1508 cm3 Polarizability 24.758034 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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