BRD0418

CAT: 0127-BUP01212-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01212-05Size:50 mg

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

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CAS Number

1565827-99-7

Synonyms

BRD 0418, BRD-0418

Purity

=98%

Smiles

C(O)[C@H]1[C@]2([C@](C=3C(O2)=CC=C(N(C)C)C3)(C[C@@H](CC(NCC4=CC=C(OC5=CC=CC=C5)C=C4)=O)O1)[H])[H]

Chemical Information

2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is an aromatic ether.

CAS Number	1565827-99-7
PubChem CID	54646219
IUPAC Name	2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
Molecular Formula	C29H32N2O5
Molecular Weight	488.6
XLogP	3.6
Topological Polar Surface Area	80.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	36
Formal Charge	0
Complexity	706

SMILES

CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25-,27-,29+/m0/s1

InChIKey

MRJCPWMBHXTRFB-HGAMEBRSSA-N

Chemical Structure

2D Structure

CAS: 1565827-99-7

CID: 54646219

Formula: C29H32N2O5

MW: 488.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	488.6
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	488.23112213
Monoisotopic Mass	488.23112213
Topological Polar Surface Area	80.3 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5780210	BRD0418

BRD0418

Chemical Information

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