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Z1139693984 structure
Z1139693984 structure

Z1139693984

CAS No.:66-84-2
Molecular Weight:179.17112
1. Names and Identifiers
1.1 Name
Z1139693984
1.2 Synonyms

MCULE-2935268748 MOLPORT-020-034-235 n-(furan-2-ylmethyl)-n-methyl-2-{[1-(4-methylpyrazol-1-yl)propan-2-yl]amino}acetamide n-[(furan-2-yl)methyl]-n-methyl-2-{[1-(4-methyl-1h-pyrazol-1-yl)propan-2-yl]amino}acetamide

1.3 CAS No.
66-84-2
1.4 Molecular Formula
C10H12ClNO (isomer)
1.5 Inchi
InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1
1.6 InChkey
QKPLRMLTKYXDST-LPRXMDNASA-N
1.7 Canonical Smiles
Cl.OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](N)C(O)O1
1.8 Isomers Smiles
Cl.O=CC(N)C(O)C(O)C(O)CO
2. Properties
3.1 Melting point
190-194℃
3.1 Refractive index
72 ° (C=1, H2O)
3.1 Precise Quality
215.05600
3.1 PSA
124.01000
3.1 logP
-1.91010
3. Safety and Handling
4.1 Risk Statements
R21
4.1 Safety Statements
S24/25
4.1 RIDADR
25kgs
4.1 WGK Germany
2
4.1 RTECS
LZ6665000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:179.17112g/mol
  • Molecular Formula:C10H12ClNO
  • Exact Mass:179.079373
  • Monoisotopic Mass:179.079373
  • Complexity:155
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:116
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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