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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes
SCHEMBL11333666 structure
SCHEMBL11333666 structure

SCHEMBL11333666

Iupac Name:4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CAS No.: 4635-27-2
Molecular Weight:323.81
Modify Date.: 2021-08-10 18:55
1. Names and Identifiers
1.1 Name
SCHEMBL11333666
1.2 Synonyms

2-(2-(tert-butyl)-6-methylphenoxy)ethanol 2-(2-tert-butyl-6-methylphenoxy)ethan-1-ol 2-(2-tert-butyl-6-methylphenoxy)ethanol AC1MTUUC AC1Q2GED AK500338 AKOS027440272 ZINC2163749

1.3 CAS No.
4635-27-2
1.4 CID
31729
1.5 Molecular Formula
C17H19F3N4O2 (isomer)
1.6 Inchi
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
1.7 InChkey
IOVGROKTTNBUGK-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O
1.9 Isomers Smiles
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight: 323.81g/mol
  • Molecular Formula: C17H19F3N4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.3
  • Exact Mass: 287.15214353
  • Monoisotopic Mass: 287.15214353
  • Complexity: 284
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 72.7
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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