Home > Compound List > Compound details
60719-83-7 molecular structure
click picture or here to close

1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate hydrochloride

ChemBase ID: 105626
Molecular Formular: C13H19Cl2NO2
Molecular Mass: 292.20146
Monoisotopic Mass: 291.07928421
SMILES and InChIs

SMILES:
Cl.CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
Canonical SMILES:
CC(C(=O)OC(Cc1ccc(cc1)Cl)(C)C)N.Cl
InChI:
InChI=1S/C13H18ClNO2.ClH/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10;/h4-7,9H,8,15H2,1-3H3;1H
InChIKey:
OPAKSOWFKIUFNP-UHFFFAOYSA-N

Cite this record

CBID:105626 http://www.chembase.cn/molecule-105626.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate hydrochloride
IUPAC Traditional name
alaproclate hydrochloride
Synonyms
DL-Alanine 2-(4-chlorophenyl)-1,1-dimethylethyl ester hydrochloride
Alaproclate hydrochloride
DL-Alanine 2-(4-chlorophenyl)-1,1-dimethylethyl ester
ALAPROCLATE HYDROCHLORIDE
CAS Number
60719-83-7
MDL Number
MFCD00153761
PubChem SID
24278076
162093814
PubChem CID
11957454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11957454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0634214  LogD (pH = 7.4) 2.6103787 
Log P 2.8815134  Molar Refractivity 68.4958 cm3
Polarizability 27.372486 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Apperance
white crystalline expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AY4397300 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
22-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Gene Information
human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02193576 external link
Hydrochloride
Powerful, selective serotonin uptake inhibitor.
Sigma Aldrich - A164 external link
Biochem/physiol Actions
Potent and selective serotonin uptake inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle