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Avanafil Impurity 96

CAT: 1299-RM-A164224-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164224-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1643811-26-0
Synonyms
(S) -4- ((3,5-dichloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylic acid
Molecular Formula
C18H20Cl2N4O4
Molecular Weight
427.28
Target Alternative Name
Avanafil
Product Name Synonym
(S) -4- ((3,5-dichloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylic acid

Chemical Information

(S)-4-((3,5-Dichloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic Acid
CAS Number1643811-26-0
PubChem CID154631349
IUPAC Name4-[(3,5-dichloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
Molecular FormulaC18H20Cl2N4O4
Molecular Weight427.3
XLogP3.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity520
SMILES
COC1=C(C=C(C=C1Cl)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@H]3CO)Cl
InChI
InChI=1S/C18H20Cl2N4O4/c1-28-15-13(19)5-10(6-14(15)20)7-21-16-12(17(26)27)8-22-18(23-16)24-4-2-3-11(24)9-25/h5-6,8,11,25H,2-4,7,9H2,1H3,(H,26,27)(H,21,22,23)/t11-/m0/s1
InChIKey
GXYDPSROSVJWPO-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of (S)-4-((3,5-Dichloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic Acid
CAS: 1643811-26-0
CID: 154631349
Formula: C18H20Cl2N4O4
MW: 427.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.3
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass426.0861605
Monoisotopic Mass426.0861605
Topological Polar Surface Area108 Ų
Heavy Atom Count28
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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