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Home> Encyclopedia >   /  Blood System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Cardiovascular Agents  /  Pharmaceuticals and Biochemicals
AT 1001 structure
AT 1001 structure

AT 1001

Iupac Name:calcium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CAS No.:147098-20-2
Molecular Weight:520.609
1. Names and Identifiers
1.1 Name
AT 1001
1.2 Synonyms

9-Azabicyclo[3.3.1]nonan-3-amine, N-(2-bromophenyl)-9-methyl- 9-Azabicyclo[3.3.1]nonan-3-amine, N-(2-bromophenyl)-9-methyl-, (3-endo)- N-(2-Bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

1.3 CAS No.
147098-20-2
1.4 CID
5282455
1.5 Molecular Formula
C17H17ClO2 (isomer)
1.6 Inchi
InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1
1.7 InChkey
LALFOYNTGMUKGG-BGRFNVSISA-L
1.8 Canonical Smiles
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Ca+2]
1.9 Isomers Smiles
CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.[Ca+2]
2. Properties
3.1 Melting point
122℃
3.1 Vapour pressure
5.27X10-19 mm Hg at 25 °C (est)
3.1 Precise Quality
1000.28000
3.1 PSA
304.26000
3.1 logP
4.29560
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 RTECS
MJ9675070
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:520.609g/mol
  • Molecular Formula:C17H17ClO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:1000.2835107
  • Monoisotopic Mass:1000.2835107
  • Complexity:761
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:20
  • Topological Polar Surface Area:304
  • Heavy Atom Count:67
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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