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1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[1-carboxy-7-(4-piperidinyl)heptyl]amino]-3,4-dihydro-4-oxo-, [S-(R*,S*)]- (9CI) structure
1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[1-carboxy-7-(4-piperidinyl)heptyl]amino]-3,4-dihydro-4-oxo-, [S-(R*,S*)]- (9CI) structure

1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[1-carboxy-7-(4-piperidinyl)heptyl]amino]-3,4-dihydro-4-oxo-, [S-(R*,S*)]- (9CI)

Iupac Name:sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
CAS No.: 134-03-2
Molecular Weight:198.106
Modify Date.: 2022-03-22 18:41
1. Names and Identifiers
1.1 Name
1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[1-carboxy-7-(4-piperidinyl)heptyl]amino]-3,4-dihydro-4-oxo-, [S-(R*,S*)]- (9CI)
1.2 CAS No.
134-03-2
1.3 CID
54685048
1.4 Molecular Formula
C7H12N3NaO6S (isomer)
1.5 Inchi
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
1.6 InChkey
PPASLZSBLFJQEF-RXSVEWSESA-M
1.7 Canonical Smiles
C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Na+]
1.8 Isomers Smiles
C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.[Na+]
2. Properties
3.1 Melting point
219-221℃
3.1 Boiling point
489.7±44.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
105.5 ° (C=10, H2O)
3.1 Vapour pressure
1.62E-14mmHg at 25°C
3.1 Precise Quality
198.01400
3.1 PSA
110.05000
3.1 logP
-1.53490
3. Safety and Handling
4.1 Risk Statements
R68
4.1 Safety Statements
24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
CI7671000
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: 198.106g/mol
  • Molecular Formula: C7H12N3NaO6S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 198.01403222
  • Monoisotopic Mass: 198.01403222
  • Complexity: 237
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 110
  • Heavy Atom Count: 13
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADcYBgOCAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation