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Substance Name: Butaclamol [INN]
RN: 51152-91-1
InChIKey: ZZJYIKPMDIWRSN-RQTOMXEWSA-N

Molecular Formula

  • C25-H31-N-O

Molecular Weight

  • 361.5259
 
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Names and Synonyms

Name of Substance

  • Butaclamol [INN]

MeSH Heading

  • Butaclamol

Synonyms

  • (-)-Butaclamol
  • (3R-(3alpha,4aalpha,13bbeta))-3-(1,1-Dimethylethyl)-2,3,4,4a,8,9,13b,14-ocahydro-1H-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinoline-3-ol
  • 3alpha-tert-Butyl-2,3,4,4abeta,8,9,13balpha,14-octahydro-1H-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol
  • Butaclamol
  • Butaclamol, (-)-
  • Butaclamol, l-
  • Butaclamolum
  • Butaclamolum [INN-Latin]
  • l-Butaclamol

Systematic Name

  • 1H-Benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-ocahydro-, (3R-(3alpha,4aalpha,13bbeta))-

Registry Numbers

CAS Registry Number

  • 51152-91-1

System Generated Number

  • 0051152911

Structure Descriptors

InChI

1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25+/m1/s1

InChIKey

ZZJYIKPMDIWRSN-RQTOMXEWSA-N

Smiles

CC(C)(C)[C@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 5.2 (none)   EXP
Water Solubility 0.151 mg/L 25 EST
Vapor Pressure 5.74E-11 mm Hg 25 EST
Henry's Law Constant 7.29E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.33E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.