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BG00306710 structure
BG00306710 structure

BG00306710

Iupac Name:(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
CAS No.: 174264-50-7
Molecular Weight:649.71
Modify Date.: 2022-02-10 17:10
1. Names and Identifiers
1.1 Name
BG00306710
1.2 Synonyms

2-((6-chloropyridin-2-yl)amino)-2-methylpropan-1-ol 2-[(6-chloro-2-pyridinyl)amino]-2-methyl-1-propanol 2-[(6-chloropyridin-2-yl)amino]-2-methylpropan-1-ol AJ-107807 AK-66246 AKOS012896034 CTK8A1796 TR-069843 ZINC42783977

1.3 CAS No.
174264-50-7
1.4 CID
10100752
1.5 Molecular Formula
C17H24N2O5S (isomer)
1.6 Inchi
InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34+/m0/s1
1.7 InChkey
MZPMSLSINDGEPM-WKRHDJAJSA-N
1.8 Canonical Smiles
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O
1.9 Isomers Smiles
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O
2. Properties
3.1 Melting point
210-214°C (dec.)
3.1 Refractive index
1.682
3.1 Precise Quality
649.19800
3.1 PSA
194.46000
3.1 logP
3.57850
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 649.71g/mol
  • Molecular Formula: C17H24N2O5S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.3
  • Exact Mass: 649.19816749
  • Monoisotopic Mass: 649.19816749
  • Complexity: 1010
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Topological Polar Surface Area: 195
  • Heavy Atom Count: 46
  • Defined Atom Stereocenter Count: 5
  • 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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