Diproqualone

CAT: 0926-LBA51802-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-LBA51802-02Size:25 mg

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CAS Number

36518-02-2

MDL Number

MFCD00864326

Smiles

CC1=NC2=CC=CC=C2C (=O) N1CC (CO) O

Molecular Formula

C12H14N2O3

Molecular Weight

234.25 g/mol

Controlled

Chemical Information

Diproqualone

CAS Number	36518-02-2
PubChem CID	64112
IUPAC Name	3-(2,3-dihydroxypropyl)-2-methylquinazolin-4-one
Molecular Formula	C12H14N2O3
Molecular Weight	234.25
XLogP	-0.4
Topological Polar Surface Area	73.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	330

SMILES

CC1=NC2=CC=CC=C2C(=O)N1CC(CO)O

InChI

InChI=1S/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3

InChIKey

NTGLQWGMESPVBV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 36518-02-2

CID: 64112

Formula: C12H14N2O3

MW: 234.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.25
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	234.10044231
Monoisotopic Mass	234.10044231
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	330
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T85285-01	Diproqualone