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Pyrazolo[1,5-B]pyridazine-2-carboxylic acid structure
Pyrazolo[1,5-B]pyridazine-2-carboxylic acid structure

Pyrazolo[1,5-B]pyridazine-2-carboxylic acid

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CAS No.:35661-40-6
Molecular Weight:387.43
1. Names and Identifiers
1.1 Name
Pyrazolo[1,5-B]pyridazine-2-carboxylic acid
1.2 Synonyms

pyrazolo[1,5-b]pyridazin-2-carboxylic acid

1.3 CAS No.
35661-40-6
1.4 CID
978331
1.5 Molecular Formula
C11H9NO3S (isomer)
1.6 Inchi
InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
1.7 InChkey
SJVFAHZPLIXNDH-QFIPXVFZSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
1.9 Isomers Smiles
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
2. Properties
3.1 Melting point
180-187 °C(lit.)
3.1 Refractive index
-39.5 ° (C=1, DMF)
3.1 Precise Quality
387.14700
3.1 PSA
75.63000
3.1 logP
4.61190
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
22-24/25-26
4.1 WGK Germany
3
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:387.43g/mol
  • Molecular Formula:C11H9NO3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:387.14705815
  • Monoisotopic Mass:387.14705815
  • Complexity:551
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6
  • Heavy Atom Count:29
  • 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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