TH588 hydrochloride 10mg

CAT: 0628-A21653-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A21653-10Size:10 mg

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CAS Number

1640282-30-9

Chemical Information

TH588 hydrochloride

CAS Number	1640282-30-9
PubChem CID	91826507
IUPAC Name	4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine;hydrochloride
Molecular Formula	C13H13Cl3N4
Molecular Weight	331.6
Topological Polar Surface Area	63.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	313

SMILES

C1CC1NC2=NC(=NC(=C2)C3=C(C(=CC=C3)Cl)Cl)N.Cl

InChI

InChI=1S/C13H12Cl2N4.ClH/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10;/h1-3,6-7H,4-5H2,(H3,16,17,18,19);1H

InChIKey

FBHMEHNWFXCSKE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1640282-30-9

CID: 91826507

Formula: C13H13Cl3N4

MW: 331.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	331.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	330.020580
Monoisotopic Mass	330.020580
Topological Polar Surface Area	63.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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