Riboflavin Impuriy 2

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CAS Number

21079-31-2

Synonyms

2- (7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10 (2H) -yl) acetic acid

Molecular Formula

C14H12N4O4

Molecular Weight

300.27

API Name

Riboflavin

Chemical Information

Carboxymethylflavin

degradation product of riboflavin

CAS Number	21079-31-2
PubChem CID	192986
IUPAC Name	2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)acetic acid
Molecular Formula	C14H12N4O4
Molecular Weight	300.27
XLogP	0.7
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	612

SMILES

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(=O)O

InChI

InChI=1S/C14H12N4O4/c1-6-3-8-9(4-7(6)2)18(5-10(19)20)12-11(15-8)13(21)17-14(22)16-12/h3-4H,5H2,1-2H3,(H,19,20)(H,17,21,22)

InChIKey

KDXDAXTZMKMJOW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21079-31-2

CID: 192986

Formula: C14H12N4O4

MW: 300.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.27
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	300.08585488
Monoisotopic Mass	300.08585488
Topological Polar Surface Area	111 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	612
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

Catalog	Name
AR-R01531-01	Riboflavin Impurity A
AR-R01524-01	Riboflavin
AR-R01534-01	Riboflavin EP Impurity A
AR-R10894-01	Riboflavin Impurity 5
AR-R01530-01	Riboflavin Impurity C
AR-R01529-01	Riboflavin Impurity B
AR-R01532-01	Riboflavin Impurity 1
AR-R01537-01	Riboflavin Impurity 3
AR-R10040-01	Riboflavin Impurity 4 (Formylmethylflavin)
AR-R01536-01	Riboflavin EP Impurity D

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CS-O-61829	Testosterone Enantate Impuriy L
CS-IP-00145	Mefenamic Acid Impuriy C
CS-O-61828	Testosterone Enantate EP Impuriy K
T0937-01	Riboflavin
TRC-R414995-25G	(-)-Riboflavin