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Home> Encyclopedia >   /  Ester & Derivatives  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Laboratory Chemicals
Isoquinolinium, 2-[3-[[5-(acetyloxy)pentyl]oxy]-3-oxopropyl]-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,2R)- structure
Isoquinolinium, 2-[3-[[5-(acetyloxy)pentyl]oxy]-3-oxopropyl]-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,2R)- structure

Isoquinolinium, 2-[3-[[5-(acetyloxy)pentyl]oxy]-3-oxopropyl]-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,2R)-

Iupac Name:ethyl 4-hydroxybenzoate
CAS No.:120-47-8
Molecular Weight:166.17400
1. Names and Identifiers
1.1 Name
Isoquinolinium, 2-[3-[[5-(acetyloxy)pentyl]oxy]-3-oxopropyl]-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,2R)-
1.2 CAS No.
120-47-8
1.3 CID
8434
1.4 Molecular Formula
C21H27ClN4O8 (isomer)
1.5 Inchi
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
1.6 InChkey
NUVBSKCKDOMJSU-UHFFFAOYSA-N
1.7 Canonical Smiles
CCOC(=O)C1=CC=C(C=C1)O
1.8 Isomers Smiles
CCOC(=O)C1=CC=C(C=C1)O
2. Properties
3.1 Melting point
114-117°C(lit.)
3.1 Refractive index
1.538
3.1 Vapour pressure
0.000759mmHg at 25°C
3.1 Precise Quality
166.06300
3.1 PSA
46.53000
3.1 logP
1.56890
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S36-S24/25
4.1 RIDADR
UN 1993 3/PG 3
4.1 WGK Germany
1
4.1 RTECS
DH2190000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:166.17400g/mol
  • Molecular Formula:C21H27ClN4O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.062994177
  • Monoisotopic Mass:166.062994177
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:12
  • 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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