EM-651

CAT: 0127-BUP20783-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20783-02Size:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

108729-21-1

Synonyms

2H-1-Benzopyran-7-ol, 3- (4-hydroxyphenyl) -4-methyl-2-[4-[2- (1-piperidinyl) ethoxy]phenyl]-, (2R) -

Purity

=98%

Smiles

C(C(NCCC1=CC(O)=C(O)C=C1)=O)C2=CC(O)=C(O)C=C2

Chemical Information

Influenza virus-IN-1

CAS Number	108729-21-1
PubChem CID	10470222
IUPAC Name	2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
Molecular Formula	C16H17NO5
Molecular Weight	303.31
XLogP	1.7
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	364

SMILES

C1=CC(=C(C=C1CCNC(=O)CC2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C16H17NO5/c18-12-3-1-10(7-14(12)20)5-6-17-16(22)9-11-2-4-13(19)15(21)8-11/h1-4,7-8,18-21H,5-6,9H2,(H,17,22)

InChIKey

YZULXEMRJVYJIM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 108729-21-1

CID: 10470222

Formula: C16H17NO5

MW: 303.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.31
XLogP3	1.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	303.11067264
Monoisotopic Mass	303.11067264
Topological Polar Surface Area	110 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	364
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