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57775-29-8 molecular structure
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[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine

ChemBase ID: 157149
Molecular Formular: C18H22N2O2
Molecular Mass: 298.37948
Monoisotopic Mass: 298.16812795
SMILES and InChIs

SMILES:
CC(C)NCC(COc1cccc2c1c1ccccc1[nH]2)O
Canonical SMILES:
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
InChI:
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
InChIKey:
BQXQGZPYHWWCEB-UHFFFAOYSA-N

Cite this record

CBID:157149 http://www.chembase.cn/molecule-157149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine
IUPAC Traditional name
carazolol
Synonyms
1-(Carbazol-4-yloxy)-3-(isopropylamino)-2-propanol
4-(2-Hydroxy-3-isopropylamino-propoxy)carbazole
Carazolol
1-(咔唑-4-氧基)-3-(异丙基氨基)-2-丙醇
4-(2-羟基-3-异丙胺基-丙氧基)咔唑
卡拉洛尔
CAS Number
57775-29-8
EC Number
260-945-1
MDL Number
MFCD00864588
Beilstein Number
3620576
PubChem SID
162251286
PubChem CID
71739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
53787 external link Add to cart Please log in.
Data Source Data ID
PubChem 71739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.030473  H Acceptors
H Donor LogD (pH = 5.5) -0.48137268 
LogD (pH = 7.4) 0.48662052  Log P 2.711859 
Molar Refractivity 87.7897 cm3 Polarizability 37.008545 Å3
Polar Surface Area 57.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-137 °C expand Show data source
RTECS
UA8685000 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
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C18H22N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53787 external link
Application
Commission Regulation (EU) No 37/2010 of 22 December 2009 on pharmacologically active substances and their classification regarding maximum residue limits in foodstuffs of animal origin
WHO Food Additives Series 34
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706030, T706025

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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