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Pitavastatin (+)-Phenylethylamine Salt

CAT: 0572-TRC-R272515-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R272515-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
147511-70-4
Synonyms
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-6-heptane Acid (+)-Phenylethylamine Salt; (3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid (αR)-α-Methylbenzenemethanamine (1:1); [S-[R*,S*-(E)]]-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid (αR)-α-Methylbenzenemethanamine (1:1); (R)-α-Methylbenzenemethanamine [S-[R*,S*-(E)]]-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate; (αR)-α-Methylbenzenemethanamine (3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
C[C@H](C1=CC=CC=C1)N.O[C@@H](C[C@@H](O)CC(O)=O)/C=C/C2=C(C3=CC=C(F)C=C3)C(C=CC=C4)=C4N=C2C5CC5
Molecular Formula
C25H24FNO4 • C8H11N
Molecular Weight
542.64
InChI
InChI=1S/C25H24FNO4.C8H11N/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-7(9)8-5-3-2-4-6-8/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);2-7H,9H2,1H3/b12-11+;/t18-,19-;7-/m11/s1
Additionnal Information
IUPAC name: (R)-1-phenylethan-1-amine (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(R)-1-Phenylethanamine (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate
CAS Number147511-70-4
PubChem CID15299359
IUPAC Name(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-phenylethanamine
Molecular FormulaC33H35FN2O4
Molecular Weight542.6
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity706
SMILES
C[C@H](C1=CC=CC=C1)N.C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H24FNO4.C8H11N/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-7(9)8-5-3-2-4-6-8/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);2-7H,9H2,1H3/b12-11+;/t18-,19-;7-/m11/s1
InChIKey
NWJUCTSWJKMGJX-FLBGKGFLSA-N
Chemical Structure
2D Structure
2D structure of (R)-1-Phenylethanamine (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate
CAS: 147511-70-4
CID: 15299359
Formula: C33H35FN2O4
MW: 542.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass542.25808576
Monoisotopic Mass542.25808576
Topological Polar Surface Area117 Ų
Heavy Atom Count40
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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