SHIP2-IN-1 1mg

CAT: 0628-A19650-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A19650-1Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2252247-80-4

Chemical Information

Ship2-IN-1

CAS Number	2252247-80-4
PubChem CID	138319691
IUPAC Name	5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine
Molecular Formula	C17H13Cl2FN4O
Molecular Weight	379.2
XLogP	3.6
Topological Polar Surface Area	73.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	427

SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CN=CC(=C2)C3=CN=C(N=C3)N

InChI

InChI=1S/C17H13Cl2FN4O/c1-9(15-13(18)2-3-14(20)16(15)19)25-12-4-10(5-22-8-12)11-6-23-17(21)24-7-11/h2-9H,1H3,(H2,21,23,24)/t9-/m1/s1

InChIKey

ATPYDXUUBCDYKQ-SECBINFHSA-N

Chemical Structure

2D Structure

CAS: 2252247-80-4

CID: 138319691

Formula: C17H13Cl2FN4O

MW: 379.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	379.2
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	378.0450446
Monoisotopic Mass	378.0450446
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	427
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes