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97635-24-0 molecular structure
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1-(4-methylphenyl)-3-(pyrrolidin-1-yl)propan-1-one hydrochloride

ChemBase ID: 151536
Molecular Formular: C14H20ClNO
Molecular Mass: 253.7677
Monoisotopic Mass: 253.12334195
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(=O)CCN1CCCC1.Cl
Canonical SMILES:
O=C(c1ccc(cc1)C)CCN1CCCC1.Cl
InChI:
InChI=1S/C14H19NO.ClH/c1-12-4-6-13(7-5-12)14(16)8-11-15-9-2-3-10-15;/h4-7H,2-3,8-11H2,1H3;1H
InChIKey:
LZTSEHXSSHJUIV-UHFFFAOYSA-N

Cite this record

CBID:151536 http://www.chembase.cn/molecule-151536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)-3-(pyrrolidin-1-yl)propan-1-one hydrochloride
IUPAC Traditional name
1-(4-methylphenyl)-3-(pyrrolidin-1-yl)propan-1-one hydrochloride
Synonyms
1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propanone hydrochloride
1-(4-甲基苯基)-3-(1-吡咯烷基)-1-丙酮 盐酸盐
CAS Number
97635-24-0
EC Number
307-385-7
MDL Number
MFCD03427250
PubChem SID
24879921
162245689
PubChem CID
3024978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
561185 external link Add to cart Please log in.
Data Source Data ID
PubChem 3024978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.849204  H Acceptors
H Donor LogD (pH = 5.5) -0.37622365 
LogD (pH = 7.4) 1.3546779  Log P 2.5786235 
Molar Refractivity 67.1714 cm3 Polarizability 25.852135 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-157 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H19NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 561185 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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