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Home> Hot Product Listed T   > T6848540
3595-05-9 structure

T6848540

Iupac Name:4-[2-(dimethylamino)ethyl]phenol
CAS No.:3595-05-9
Molecular Weight:165.23
Molecular Formula:C25H29N7O4 (isomer)
Names and Identifiers
Synonyms

3-methyl-1-[2-(quinolin-8-ylsulfanyl)propanoyl]urea AB01306529-01 MCULE-9787775646 MOLPORT-009-521-073 Z71173850

Inchi
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
InChkey
KUBCEEMXQZUPDQ-UHFFFAOYSA-N
Canonical Smiles
CN(C)CCC1=CC=C(C=C1)O
Properties
Melting Point
209-211℃
Refractive Index
1.542
HS Code
2922199090
Safety and Handling
Risk Statements
22-36-43
Safety Statements
26-36/37
Computational chemical data
  • Molecular Weight:165.23g/mol
  • Molecular Formula:C25H29N7O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:165.115
  • Monoisotopic Mass:165.115
  • Complexity:117
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.5A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADATBmAQyBoMAAgCA AiBCAAACAAAgIAAIiAAOCIgIJiKCkROEcAAkwBEImAeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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