(S) - (-) -Blebbistatin O-benzoate

CAT: 0926-SYB83261-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-SYB83261-01Size:5 mg

Selected

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

Quick Request Actions

CAS Number

1217832-61-5

Smiles

CC1=CC2=C (C=C1) N=C3C (C2=O) (CCN3C4=CC=CC=C4) OC (=O) C5=CC=CC=C5

Molecular Formula

C25H20N2O3

Molecular Weight

396.4 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

(S)-(-)-Blebbistatin O-Benzoate

CAS Number	1217832-61-5
PubChem CID	29974412
IUPAC Name	[(3aS)-6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate
Molecular Formula	C25H20N2O3
Molecular Weight	396.4
XLogP	4.6
Topological Polar Surface Area	59
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	707

SMILES

CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H20N2O3/c1-17-12-13-21-20(16-17)22(28)25(30-23(29)18-8-4-2-5-9-18)14-15-27(24(25)26-21)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3/t25-/m1/s1

InChIKey

ICIURMLAMQGRRU-RUZDIDTESA-N

Chemical Structure

2D Structure

CAS: 1217832-61-5

CID: 29974412

Formula: C25H20N2O3

MW: 396.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	396.4
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	396.14739250
Monoisotopic Mass	396.14739250
Topological Polar Surface Area	59 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	707
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

Catalog	Name
BB181114-01	(S) - (-) -Blebbistatin
FB18838-01	(+/-) -Blebbistatin
CXB35670-01	(R) - (+) -Blebbistatin
BAA18609-01	O, O, S-Triethyl phosphorothioate
FT184110-01	O, O, S-Triethyl dithiophosphate
FD21298-01	(S) -O-Desmethylnaproxen
XIB72891-01	(S) -Methyl 4- (1-aminoethyl) benzoate hydrochloride
RFC43919-01	(S) -Methyl 3- (1-aminoethyl) benzoate hydrochloride ee
UIA66256-01	S- (2- (Diisopropylamino) ethyl) O, O-diethyl phosphorothioate
QMB27982-01	(S) -Carisbamate β-D-o-glucuronide