Raltitrexed Impurity 2

CAT: 1299-RM-R311002-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R311002-02Size:25 mg

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CAS Number

1378372-01-0

Synonyms

6- (hydroxymethyl) -2-methylquinazolin-4 (3H) -one

Molecular Formula

C10H10N2O2

Molecular Weight

190.2

Target Alternative Name

Raltitrexed

Product Name Synonym

6- (hydroxymethyl) -2-methylquinazolin-4 (3H) -one

Chemical Information

6-(hydroxymethyl)-2-methylquinazolin-4(1H)-one

CAS Number	1378372-01-0
PubChem CID	136650482
IUPAC Name	6-(hydroxymethyl)-2-methyl-3H-quinazolin-4-one
Molecular Formula	C10H10N2O2
Molecular Weight	190.20
XLogP	-0.2
Topological Polar Surface Area	61.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	275

SMILES

CC1=NC2=C(C=C(C=C2)CO)C(=O)N1

InChI

InChI=1S/C10H10N2O2/c1-6-11-9-3-2-7(5-13)4-8(9)10(14)12-6/h2-4,13H,5H2,1H3,(H,11,12,14)

InChIKey

GWRWOZRMUDBBTP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1378372-01-0

CID: 136650482

Formula: C10H10N2O2

MW: 190.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.20
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	190.074227566
Monoisotopic Mass	190.074227566
Topological Polar Surface Area	61.7 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	275
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes