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Z195623614 structure
Z195623614 structure

Z195623614

Iupac Name:4-(3-aminobutyl)phenol
CAS No.: 52846-75-0
Molecular Weight:165.23
Modify Date.: 2022-03-13 21:38
1. Names and Identifiers
1.1 Name
Z195623614
1.2 Synonyms

MCULE-1423078516 MOLPORT-019-644-594 n-(3-fluorophenyl)-2-[(2-methoxyethyl)(methyl)amino]acetamide ZINC53778958

1.3 CAS No.
52846-75-0
1.4 CID
9793924
1.5 Molecular Formula
C13H20ClN5O3S (isomer)
1.6 Inchi
InChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3
1.7 InChkey
WNTVTQIJPAFZEL-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(CCC1=CC=C(C=C1)O)N
1.9 Isomers Smiles
CC(CCC1=CC=C(C=C1)O)N
2. Properties
3.1 Precise Quality
165.11500
3.1 PSA
46.25
3.1 logP
2.37230
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: 165.23g/mol
  • Molecular Formula: C13H20ClN5O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.7
  • Exact Mass: 165.115364102
  • Monoisotopic Mass: 165.115364102
  • Complexity: 119
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 46.2
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
5. Recommended Suppliers
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