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Home> Encyclopedia >   /  Antipyretic Analgesics and NSAIDs  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Antibiotic and antimicrobial agents  /  Organic Intermediate
α-(3,4-Diethoxyphenyl)-6,7-diethoxy-1-isoquinolinemethanol structure
α-(3,4-Diethoxyphenyl)-6,7-diethoxy-1-isoquinolinemethanol structure

α-(3,4-Diethoxyphenyl)-6,7-diethoxy-1-isoquinolinemethanol

Iupac Name:5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CAS No.:75706-12-6
Molecular Weight:270.211
1. Names and Identifiers
1.1 Name
α-(3,4-Diethoxyphenyl)-6,7-diethoxy-1-isoquinolinemethanol
1.2 Synonyms

1-Isoquinolinemethanol, α-(3,4-diethoxyphenyl)-6,7-diethoxy-

1.3 CAS No.
75706-12-6
1.4 CID
3899
1.5 Molecular Formula
C17H22BrNO5 (isomer)
1.6 Inchi
InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
1.7 InChkey
VHOGYURTWQBHIL-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
1.9 Isomers Smiles
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
2. Properties
3.1 Melting point
163-168℃
3.1 Boiling point
409.6±35.0 °C(Predicted)
3.1 Refractive index
1.541
3.1 Precise Quality
270.06200
3.1 PSA
55.13000
3.1 logP
3.32710
3.1 pKa
12.19±0.20(Predicted)
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301-H315-H319-H335
4.1 RIDADR
UN 2811 6.1/PG 3
4.1 Caution Statement
P280-P301 + P310 + P330-P305 + P351 + P338-P337 + P313
4.1 WGK Germany
3
4.1 RTECS
NY2354200
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory 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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
α-(3,4-Diethoxyphenyl)-6,7-diethoxy-1-isoquinolinemethanol is an intermediate in synthesizing Ethaverine (E676700), which is an analogue of Papaverine (P190500), an antispasmodic. An isoquinoline derivative with the potential for antimicrobial, antimalarial and cytotoxic antiviral agents.
6. Computational chemical data
  • Molecular Weight:270.211g/mol
  • Molecular Formula:C17H22BrNO5
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:270.06161202
  • Monoisotopic Mass:270.06161202
  • Complexity:327
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:55.1
  • Heavy Atom Count:19
  • 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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