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56776-01-3 molecular structure
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2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol hydrochloride

ChemBase ID: 157173
Molecular Formular: C12H19Cl2NO
Molecular Mass: 264.19136
Monoisotopic Mass: 263.08436959
SMILES and InChIs

SMILES:
CC(C)(C)NCC(c1ccccc1Cl)O.Cl
Canonical SMILES:
OC(c1ccccc1Cl)CNC(C)(C)C.Cl
InChI:
InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H
InChIKey:
RSLNRVYIRDVHLY-UHFFFAOYSA-N

Cite this record

CBID:157173 http://www.chembase.cn/molecule-157173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol hydrochloride
IUPAC Traditional name
tulobuterol hydrochloride
Synonyms
Tulobuterol hydrochloride
2-tert-Butylamino-1-(2-chlorophenyl)ethanol hydrochloride
2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol hydrochloride
2-叔丁氨基-1-(2-氯苯基)乙醇 盐酸盐
CAS Number
56776-01-3
MDL Number
MFCD00214398
PubChem SID
162251310
PubChem CID
5702285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.904787  H Acceptors
H Donor LogD (pH = 5.5) -0.6196931 
LogD (pH = 7.4) 0.44198674  Log P 2.559264 
Molar Refractivity 63.8789 cm3 Polarizability 25.383095 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DN8785000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12H18ClNO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53541 external link
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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