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1187830-88-1 molecular structure
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4-(3-aminophenyl)pyrrolidin-2-one hydrochloride

ChemBase ID: 64939
Molecular Formular: C10H13ClN2O
Molecular Mass: 212.67602
Monoisotopic Mass: 212.07164073
SMILES and InChIs

SMILES:
c1c(cc(cc1)C1CC(=O)NC1)N.Cl
Canonical SMILES:
O=C1NCC(C1)c1cccc(c1)N.Cl
InChI:
InChI=1S/C10H12N2O.ClH/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8;/h1-4,8H,5-6,11H2,(H,12,13);1H
InChIKey:
CRFKLLURQFAICZ-UHFFFAOYSA-N

Cite this record

CBID:64939 http://www.chembase.cn/molecule-64939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-aminophenyl)pyrrolidin-2-one hydrochloride
IUPAC Traditional name
4-(3-aminophenyl)pyrrolidin-2-one hydrochloride
Synonyms
4-(3-Aminophenyl)pyrrolidin-2-one hydrochloride
3-(5-Oxopyrrolidin-3-yl)aniline hydrochloride
4-(3-Aminophenyl)-2-oxopyrrolidine hydrochloride
CAS Number
1187830-88-1
MDL Number
MFCD11846199
PubChem SID
162030678
PubChem CID
56924321

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.780187  H Acceptors
H Donor LogD (pH = 5.5) 0.06459263 
LogD (pH = 7.4) 0.08990892  Log P 0.090241544 
Molar Refractivity 51.5249 cm3 Polarizability 19.310518 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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