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Benzamide,N-[6-(acetylamino)-3-pyridinyl]- structure
Benzamide,N-[6-(acetylamino)-3-pyridinyl]- structure

Benzamide,N-[6-(acetylamino)-3-pyridinyl]-

Iupac Name:calcium;dichloride;dihydrate
CAS No.: 10035-04-8
Molecular Weight:147.01
Modify Date.: 2022-06-13 11:45
1. Names and Identifiers
1.1 Name
Benzamide,N-[6-(acetylamino)-3-pyridinyl]-
1.2 Synonyms

Benzamide, N-[6-(acetylamino)-3-pyridinyl]- (9CI) CHEMBL4247493 CTK5D1790 DTXSID90384629 MCULE-2398309312 N-(6-acetamidopyridin-3-yl)benzamide N-[6-(acetylamino)-3-pyridinyl]benzamide Oprea1_317799 ZINC153564

1.3 CAS No.
10035-04-8
1.4 CID
6093260
1.5 Molecular Formula
C16H14N2O (isomer)
1.6 Inchi
InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
1.7 InChkey
LLSDKQJKOVVTOJ-UHFFFAOYSA-L
1.8 Canonical Smiles
O.O.[Cl-].[Cl-].[Ca+2]
1.9 Isomers Smiles
O.O.[Cl-].[Cl-].[Ca+2]
2. Properties
3.1 Melting point
30?°C
3.1 Refractive index
1.531
3.1 Vapour pressure
0.01 mm Hg ( 20 °C)
3.1 Precise Quality
145.92100
3.1 PSA
18.46000
3.1 logP
1.25040
3. Safety and Handling
4.1 Risk Statements
R36
4.1 Safety Statements
S22;S24
4.1 WGK Germany
1
4.1 RTECS
EV9830000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 147.01g/mol
  • Molecular Formula: C16H14N2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 145.9214256
  • Monoisotopic Mass: 145.9214256
  • Complexity: 0
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 2
  • Heavy Atom Count: 5
  • 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: 5
  • CACTVS Substructure Key Fingerprint: AAADcYAAMAAGAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation