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Ortho-Hydroxy atorvastatin calcium salt structure
Ortho-Hydroxy atorvastatin calcium salt structure

Ortho-Hydroxy atorvastatin calcium salt

Iupac Name:3-(2-methoxyphenoxy)propane-1,2-diol
CAS No.: 93-14-1
Molecular Weight:198.21576
Modify Date.: 2022-03-04 13:37
1. Names and Identifiers
1.1 Name
Ortho-Hydroxy atorvastatin calcium salt
1.2 Synonyms

[2H10]-di (2-Hydroxy Atorvastatin) Calcium Salt calcium,(3S,5S)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate O-Hydroxy Atorvastatin D5 Ortho-Hydroxy atorvastatin calcium salt USP/EP/BP Ortho-Hydroxy atorvastatin-d5 calcium salt

1.3 CAS No.
93-14-1
1.4 CID
3516
1.5 Molecular Formula
C10H10N2O (isomer)
1.6 Inchi
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
1.7 InChkey
HSRJKNPTNIJEKV-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=CC=C1OCC(CO)O
1.9 Isomers Smiles
COC1=CC=CC=C1OCC(CO)O
2. Properties
3.1 Melting point
77-81℃
3.1 Refractive index
1.538
3.1 Vapour pressure
1.52X10-6 mm Hg at 25 deg C (est)
3.1 Precise Quality
198.08900
3.1 PSA
58.92000
3.1 logP
0.42720
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H302-H315-H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
TY8400000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 198.21576g/mol
  • Molecular Formula: C10H10N2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 198.08920892
  • Monoisotopic Mass: 198.08920892
  • Complexity: 151
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 58.9
  • Heavy Atom Count: 14
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACBSgkAIyBoAABgCAACBCAAACCAAgIAAIiAAGiIgNNiKEMRqCeCKlwBELqAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==
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