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MCT1-IN-2

CAT: 0607-BA6785-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6785-1Size:1 mg
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CAS Number
227321-12-2
Form
A solid
Molecular Formula
C25H29N3O2S
Molecular Weight
435.58
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at 4°C.

Chemical Information

Mct1-IN-2
CAS Number227321-12-2
PubChem CID5282542
IUPAC Name5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
Molecular FormulaC25H29N3O2S
Molecular Weight435.6
XLogP4.6
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity655
SMILES
CC(C)CC1=NN(C(=O)C2=C(N(C=C12)CC3=CC=CC4=CC=CC=C43)SCCCO)C
InChI
InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
InChIKey
VDAVMXLEMHVXOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mct1-IN-2
CAS: 227321-12-2
CID: 5282542
Formula: C25H29N3O2S
MW: 435.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass435.19804835
Monoisotopic Mass435.19804835
Topological Polar Surface Area83.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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