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

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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

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5. Computational chemical data

Molecular Weight：520.609g/mol
Molecular Formula：C_₁₇H_₁₇ClO_₂
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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