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5,7-Dimethoxycoumarin

5,7-Dimethoxycoumarin structure

CAS No:
487-06-9
Formula:
C11H10O4
Chemical Name:
5,7-Dimethoxycoumarin
Synonyms:
2H-1-Benzopyran-2-one,5,7-dimethoxy-;Citropten;Coumarin,5,7-dimethoxy-;5,7-Dimethoxy-2H-1-benzopyran-2-one;Citroptene;5,7-Dimethoxycoumarin;Limetin;Limettin;Citraptene;NSC 102793;NSC 217987;5,7-Dimethoxy-2H-chromen-2-one;Ciproten;5,7-Dimethoxy-2H-benzopyran-2-one
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2].

Solid

5,7-dimethoxy-1-benzopyran-2-one is a member of coumarins.

5,7-Dimethoxycoumarin Basic Attributes

Molecular Weight：

206.19

Exact Mass：

206.19

EC Number：

207-646-4

UNII：

JWE1QQ247N

NSC Number：

102793|217987

DSSTox ID：

DTXSID1041421

Characteristics

PSA：

44.8

XLogP3：

1.9

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

149 °C

Boiling Point：

388.1°C at 760 mmHg

Flash Point：

176.3±27.9 °C

Refractive Index：

1.557

Water Solubility：

1510 mg/L @ 25 °C (est)

Storage Conditions：

2-8°C

Collision Cross Section：

138.3 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

36/37

RTECS Number：

GN6530000

Marks：

Precautionary statement(s)：

P280

Hazard Statements：

H317

Drug Information

MeSH Entry Terms：

5,7-dimethoxycoumarin

5,7-Dimethoxycoumarin Use and Manufacturing

photosensitizing agent

Computed Properties

Molecular Weight:206.19
XLogP3:1.9
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:206.05790880
Monoisotopic Mass:206.05790880
Topological Polar Surface Area:44.8
Heavy Atom Count:15
Complexity:274
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5,7-Dimethoxycoumarin

CAS No.: 487-06-9

Content: 99.00%

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