3D Mol Similar

T6855204

Iupac Name：6-aminopyridine-3-carboxylic acid

CAS No.：3167-49-5

Molecular Weight：138.12404

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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

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5. Computational chemical data

Molecular Weight：138.12404g/mol
Molecular Formula：C_₂₁H_₂₅N_₅O_₃
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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Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2022/05/13

Inquire