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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical Intermediates  /  Others  /  Organic Intermediate
4,5-Pyrimidinedicarboxylic acid, 2-ethyl-, diethyl ester structure
4,5-Pyrimidinedicarboxylic acid, 2-ethyl-, diethyl ester structure

4,5-Pyrimidinedicarboxylic acid, 2-ethyl-, diethyl ester

Iupac Name:11-cyclopropyl-4-methyl-5H-dipyrido[2,3-e:2',3'-f][1,4]diazepin-6-one
CAS No.:129618-40-2
Molecular Weight:266.304
1. Names and Identifiers
1.1 Name
4,5-Pyrimidinedicarboxylic acid, 2-ethyl-, diethyl ester
1.2 CAS No.
129618-40-2
1.3 CID
4463
1.4 Molecular Formula
C24H21NO2·ClH (isomer)
1.5 Inchi
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
1.6 InChkey
NQDJXKOVJZTUJA-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
1.8 Isomers Smiles
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
2. Properties
3.1 Melting point
247℃
3.1 Refractive index
1.671
3.1 Vapour pressure
4.13E-07mmHg at 25°C
3.1 Precise Quality
266.11700
3.1 PSA
63.57000
3.1 logP
2.47830
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36-37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
OTH
4.1 WGK Germany
3
4.1 RTECS
JM5562500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:266.304g/mol
  • Molecular Formula:C24H21NO2·ClH
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:266.11676108
  • Monoisotopic Mass:266.11676108
  • Complexity:397
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.1
  • Heavy Atom Count:20
  • 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
6. Question & Answer
  • Chemical name: 11-cyclopropyl-5,11-dihydro-4-methyl-6-hydrogen-bipyridine-[3,2-b: 2,3-e][1,4]diazepine- 6-ketone Sold under the brandname in China: Nevirapine Appearance: white or off-white powder, odorless. English name: Nevirapine (NVP for short). Structural features: dipyridodiazepine. Nucleosid...
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