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T6631755 structure
T6631755 structure

T6631755

Iupac Name:methyl 3-[3,8,13,17-tetrakis(2-methoxy-2-oxoethyl)-7,12,18-tris(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-2-yl]propanoate
CAS No.: 15435-60-6
Molecular Weight:942.972
Modify Date.: 2022-02-11 11:03
1. Names and Identifiers
1.1 Name
T6631755
1.2 Synonyms

BG01664384 MCULE-4064257062 MOLPORT-009-071-703 n-(1,2-diphenylethyl)-1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide n-(1,2-diphenylethyl)-1-(2-methoxyethyl)-6-oxopyridine-3-carboxamide Z730265452

1.3 CAS No.
15435-60-6
1.4 CID
3265939
1.5 Molecular Formula
C18H25N3O (isomer)
1.6 Inchi
InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-35-27(11-15-43(55)63-3)30(18-46(58)66-6)38(51-35)23-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-31(19-47(59)67-7)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3
1.7 InChkey
VPJVSUUBSQPKNK-UHFFFAOYSA-N
1.8 Canonical Smiles
COC(=O)CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)OC)CC(=O)OC)C(=C4CCC(=O)OC)CC(=O)OC)C(=C3CCC(=O)OC)CC(=O)OC)CC(=O)OC
1.9 Isomers Smiles
COC(=O)CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)OC)CC(=O)OC)C(=C4CCC(=O)OC)CC(=O)OC)C(=C3CCC(=O)OC)CC(=O)OC)CC(=O)OC
2. Properties
3.1 Melting point
258-260 °C
3.1 Refractive index
1.56
3.1 Vapour pressure
0mmHg at 25°C
3.1 PSA
266.70000
3.1 logP
1.23890
3. Safety and Handling
4.1 Risk Statements
R36/38
4.1 Safety Statements
26-36
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 942.972g/mol
  • Molecular Formula: C18H25N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.6
  • Exact Mass: 942.35348165
  • Monoisotopic Mass: 942.35348165
  • Complexity: 1770
  • Rotatable Bond Count: 28
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 18
  • Topological Polar Surface Area: 268
  • Heavy Atom Count: 68
  • 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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