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Methyl 1-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate structure
Methyl 1-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate structure

Methyl 1-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate

Iupac Name:propan-2-yl tetradecanoate
CAS No.: 110-27-0
Molecular Weight:270.45066
Modify Date.: 2022-03-25 23:02
1. Names and Identifiers
1.1 Name
Methyl 1-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
1.2 Synonyms

MCULE-8200236302 Methyl 1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate ZINC94968085

1.3 CAS No.
110-27-0
1.4 CID
8042
1.5 Molecular Formula
C28H21ClN2O (isomer)
1.6 Inchi
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
1.7 InChkey
AXISYYRBXTVTFY-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCC(=O)OC(C)C
1.9 Isomers Smiles
CCCCCCCCCCCCCC(=O)OC(C)C
2. Properties
3.1 Melting point
-5°C
3.1 Refractive index
1.434-1.436
3.1 Vapour pressure
0.000329mmHg at 25°C
3.1 Precise Quality
270.25600
3.1 PSA
26.30000
3.1 logP
5.63910
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
-
4.1 RTECS
XB8600000
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: 270.45066g/mol
  • Molecular Formula: C28H21ClN2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 7.2
  • Exact Mass: 270.255880323
  • Monoisotopic Mass: 270.255880323
  • Complexity: 199
  • Rotatable Bond Count: 14
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 19
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation