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Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
Benzonitrile, 3-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1) structure
Benzonitrile, 3-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1) structure

Benzonitrile, 3-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)

Iupac Name:(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride
CAS No.:78628-80-5
Molecular Weight:327.896
1. Names and Identifiers
1.1 Name
Benzonitrile, 3-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)
1.2 CAS No.
78628-80-5
1.3 CID
5282481
1.4 Molecular Formula
C18H34N4O9 (isomer)
1.5 Inchi
InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
1.6 InChkey
BWMISRWJRUSYEX-SZKNIZGXSA-N
1.7 Canonical Smiles
CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21.Cl
1.8 Isomers Smiles
CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl
2. Properties
3.1 Melting point
204-208℃
3.1 Refractive index
1.586
3.1 Precise Quality
327.17500
3.1 PSA
3.24000
3.1 logP
5.67930
3. Safety and Handling
4.1 Symbol
GHS07;GHS09;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36/37/39-61-60
4.1 Hazard Declaration
H315; H319; H335; H410
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
QJ8600100
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

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:327.896g/mol
  • Molecular Formula:C18H34N4O9
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:327.1753775
  • Monoisotopic Mass:327.1753775
  • Complexity:428
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:3.2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
6. Question & Answer
  • Description Terbinafine hydrochloride is a synthetic allylamine antifungal with a broad spectrum and used to treat dermatophyte infections of the toenail/fingernail, ringworm and jock itch[1]. It was successfully developed by Novartis Pharmaceuticals in the 1980s and first listed in the UK in 1991....
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