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tert-butyl 3-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]azetidine-1-carboxylate

Formula: C13H18ClN3O2S

SMILES: CSC1=NC(=CC(Cl)=N1)C1CN(C1)C(=O)OC(C)(C)C

IUPAC: tert-butyl 3-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]azetidine-1-carboxylate

InChI: InChI=1S/C13H18ClN3O2S/c1-13(2,3)19-12(18)17-6-8(7-17)9-5-10(14)16-11(15-9)20-4/h5,8H,6-7H2,1-4H3

Composition: C (49.44%), H (5.75%), Cl (11.22%), N (13.31%), O (10.13%), S (10.15%)

Molar Mass: 315.82

Atom Count: 38

Heavy Atom Count: 20

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 315.0808257
Formal Charge 0
FSP3 0.62
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey HWQDAIAJOMIRQL-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 81.8
Topological Polar Surface Area 55.32
Polarizability 31.36
Ring Count 2
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
95% 1 Day C13H18ClN3O2S $510.30-$1,905.12$510.30$952.56$1,905.12
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