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T6855204 structure
T6855204 structure

T6855204

Iupac Name:6-aminopyridine-3-carboxylic acid
CAS No.:3167-49-5
Molecular Weight:138.12404
1. Names and Identifiers
1.1 Name
T6855204
1.2 Synonyms

2-methoxy-n-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]propanamide MCULE-7085965172 MOLPORT-009-564-503 Z736601130

1.3 CAS No.
3167-49-5
1.4 CID
18496
1.5 Molecular Formula
C21H25N5O3 (isomer)
1.6 Inchi
InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
1.7 InChkey
ZCIFWRHIEBXBOY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=NC=C1C(=O)O)N
1.9 Isomers Smiles
C1=CC(=NC=C1C(=O)O)N
2. Properties
3.1 Melting point
300℃
3.1 Refractive index
1.649
3.1 Precise Quality
138.04300
3.1 PSA
76.21000
3.1 logP
0.94320
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Class
IRRITANT
4.1 RIDADR
25kgs
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)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:138.12404g/mol
  • Molecular Formula:C21H25N5O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:138.042927438
  • Monoisotopic Mass:138.042927438
  • Complexity:138
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:76.2
  • Heavy Atom Count:10
  • 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
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