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(7S)-7-amino-10-(dimethylamino)-1,2,3-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one structure
(7S)-7-amino-10-(dimethylamino)-1,2,3-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one structure

(7S)-7-amino-10-(dimethylamino)-1,2,3-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one

Iupac Name:(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one
CAS No.:86404-04-8
Molecular Weight:204.178
1. Names and Identifiers
1.1 Name
(7S)-7-amino-10-(dimethylamino)-1,2,3-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one
1.2 Synonyms

(7S)-7-amino-10-(dimethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one 10-Dimethylamino-N-deacetyl-10-demethoxycolchicine Aminodeacetyl-N,N-dimethylcolchicide Benzo(a)heptalen-9(5H)-one, 7-amino-10-(dimethylamino)-6,7-dihydro-1,2,3-trimethoxy-, (S)- Benzo[a]heptalen-9(5H)-one, 7-amino-10-(dimethylamino)-6,7-dihydro-1,2,3-trimethoxy-, (S)- CHEMBL465237 Colchicide, aminodeacetyl-N,N-dimethyl- DTXSID90191794

1.3 CAS No.
86404-04-8
1.4 CID
150736
1.5 Molecular Formula
C22H44Sn (isomer)
1.6 Inchi
InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
1.7 InChkey
ZGSCRDSBTNQPMS-UJURSFKZSA-N
1.8 Canonical Smiles
CCOC1=C(C(=O)OC1C(CO)O)O
1.9 Isomers Smiles
CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O
2. Properties
3.1 Density
0.988
3.1 Melting point
112.0 to 116.0 deg-C
3.1 Boiling point
346.6°C at 760 mmHg
3.1 Refractive index
1.555
3.1 Precise Quality
204.06300
3.1 PSA
96.22000
3.1 logP
-0.92890
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:204.178g/mol
  • Molecular Formula:C22H44Sn
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:204.06338810
  • Monoisotopic Mass:204.06338810
  • Complexity:259
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:2
  • 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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