Phellopterin

CAT: 0607-BA8685-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8685-10Size:10 mg

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CAS Number

2543-94-4

Form

A solid

Molecular Formula

C17H16O5

Molecular Weight

300.31

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Phellopterin

Phellopterin is a member of psoralens.

CAS Number	2543-94-4
PubChem CID	98608
IUPAC Name	4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Molecular Formula	C17H16O5
Molecular Weight	300.30
XLogP	3.8
Topological Polar Surface Area	57.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	479

SMILES

CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C

InChI

InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3

InChIKey

BMLZFLQMBMYVHG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2543-94-4

CID: 98608

Formula: C17H16O5

MW: 300.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.30
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	300.09977361
Monoisotopic Mass	300.09977361
Topological Polar Surface Area	57.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	479
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