2-[(tert-butoxycarbonyl)amino]-5,7-difluoro-1,3-benzothiazol-4-ylboronic acid

2-[(tert-butoxycarbonyl)amino]-5,7-difluoro-1,3-benzothiazol-4-ylboronic acid

CAS: 2415163-54-9

Formula: C12H13BF2N2O4S

SMILES: CC(C)(C)OC(=O)NC1=NC2=C(B(O)O)C(F)=CC(F)=C2S1

IUPAC: (2-{[(tert-butoxy)carbonyl]amino}-5,7-difluoro-1,3-benzothiazol-4-yl)boronic acid

InChI: InChI=1S/C12H13BF2N2O4S/c1-12(2,3)21-11(18)17-10-16-8-7(13(19)20)5(14)4-6(15)9(8)22-10/h4,19-20H,1-3H3,(H,16,17,18)

Composition: C (43.66%), H (3.97%), B (3.27%), F (11.51%), N (8.49%), O (19.39%), S (9.71%)

Molar Mass: 330.11

Atom Count: 35

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	330.065714
Formal Charge	0
FSP3	0.33
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
InChIKey	LDXHSMWGHDYXEJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	71.87
Topological Polar Surface Area	91.68
Polarizability	29.5
Ring Count	2
Rotatable Bond Count	4

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Purity	LeadTime	CAS	PacketSize	UnitPrice
97%	<5 Days	2415163-54-9		$426.22-$5,260.89$426.22$702.38$1,168.95$1,754.05$5,260.89