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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
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:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CAS No.:71989-14-5
Molecular Weight:411.454
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.
71989-14-5
1.3 CID
2724635
1.4 Molecular Formula
C21H27ClN4O8 (isomer)
1.5 Inchi
InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
1.6 InChkey
FODJWPHPWBKDON-IBGZPJMESA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
1.8 Isomers Smiles
CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. Properties
3.1 Melting point
147-151℃
3.1 Refractive index
-25 ° (C=1, DMF)
3.1 Precise Quality
411.16800
3.1 PSA
101.93000
3.1 logP
4.10100
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
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:411.454g/mol
  • Molecular Formula:C21H27ClN4O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:411.16818752
  • Monoisotopic Mass:411.16818752
  • Complexity:620
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:102
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:1
  • 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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