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66658-60-4 molecular structure
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3-(2-aminoethyl)benzoic acid hydrochloride

ChemBase ID: 260103
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)CCN)O.Cl
Canonical SMILES:
NCCc1cccc(c1)C(=O)O.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c10-5-4-7-2-1-3-8(6-7)9(11)12;/h1-3,6H,4-5,10H2,(H,11,12);1H
InChIKey:
IVPKEHSGGPIZET-UHFFFAOYSA-N

Cite this record

CBID:260103 http://www.chembase.cn/molecule-260103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-aminoethyl)benzoic acid hydrochloride
IUPAC Traditional name
3-(2-aminoethyl)benzoic acid hydrochloride
Synonyms
3-(2-aminoethyl)benzoic acid hydrochloride
CAS Number
66658-60-4
MDL Number
MFCD12197118
PubChem SID
164316013
PubChem CID
45791498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0165505  H Acceptors
H Donor LogD (pH = 5.5) -1.2288233 
LogD (pH = 7.4) -1.2189894  Log P -1.2182144 
Molar Refractivity 46.5426 cm3 Polarizability 17.78184 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
266 - 268°C expand Show data source
Hydrophobicity(logP)
-1.094 expand Show data source
Purity
95% expand Show data source
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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