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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes  /  Cosmetic Raw Materials
ZINC54758572 structure
ZINC54758572 structure

ZINC54758572

Iupac Name:(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CAS No.:305-84-0
Molecular Weight:226.236
1. Names and Identifiers
1.1 Name
ZINC54758572
1.2 Synonyms

1-(2-chloropyridine-4-carbonyl)-6-nitro-2,3-dihydro-1h-indole MCULE-8267893218 MOLPORT-010-630-356 Z226763778

1.3 CAS No.
305-84-0
1.4 CID
439224
1.5 Molecular Formula
C19H21FN2O3 (isomer)
1.6 Inchi
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
1.7 InChkey
CQOVPNPJLQNMDC-ZETCQYMHSA-N
1.8 Canonical Smiles
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
1.9 Isomers Smiles
C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
2. Properties
3.1 Melting point
253℃
3.1 Refractive index
21 ° (C=2, H2O)
3.1 Precise Quality
226.10700
3.1 PSA
121.10000
3.1 logP
-0.03840
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S24/25
4.1 WGK Germany
2
4.1 RTECS
MS3080000
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:226.236g/mol
  • Molecular Formula:C19H21FN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_4
  • Exact Mass:226.10659032
  • Monoisotopic Mass:226.10659032
  • Complexity:259
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:121
  • Heavy Atom Count:16
  • 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:1
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