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Home> Encyclopedia >   /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Agrochemical Intermediates  /  Other Chemicals
T6901039 structure
T6901039 structure

T6901039

Iupac Name:(6R)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
CAS No.: 125572-92-1
Molecular Weight:351.93
Modify Date.: 2021-08-10 18:55
1. Names and Identifiers
1.1 Name
T6901039
1.2 Synonyms

4-bromo-3-cyclopropyl-n-{[4-(dimethylamino)phenyl]methyl}-n-methyl-1h-pyrazole-5-carboxamide MCULE-2755777276 MOLPORT-009-351-036 Z854979078 ZINC58419612

1.3 CAS No.
125572-92-1
1.4 CID
56845631
1.5 Molecular Formula
C20H15BrN4O3S (isomer)
1.6 Inchi
InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m1./s1
1.7 InChkey
CEXBONHIOKGWNU-PKLMIRHRSA-N
1.8 Canonical Smiles
CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O.Cl
1.9 Isomers Smiles
CCCN(CCC1=CC=CS1)[C@@H]2CCC3=C(C2)C=CC=C3O.Cl
2. Properties
3.1 Precise Quality
351.14200
3.1 PSA
51.71000
3.1 logP
5.06770
3. 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

4. Computational chemical data
  • Molecular Weight: 351.93g/mol
  • Molecular Formula: C20H15BrN4O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 351.1423633
  • Monoisotopic Mass: 351.1423633
  • Complexity: 337
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 51.7
  • Heavy Atom Count: 23
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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