(Rac) -Benpyrine

CAT: 0127-BUP07603-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07603-01Size:5 mg

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

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CAS Number

1333714-43-4

Purity

=98%

Smiles

O=C1CC(CN1Cc1ccccc1)Nc1ncnc2[nH]cnc12

Chemical Information

(Rac)-Benpyrine

CAS Number	1333714-43-4
PubChem CID	53605452
IUPAC Name	1-benzyl-4-(7H-purin-6-ylamino)pyrrolidin-2-one
Molecular Formula	C16H16N6O
Molecular Weight	308.34
XLogP	1.2
Topological Polar Surface Area	86.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	427

SMILES

C1C(CN(C1=O)CC2=CC=CC=C2)NC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C16H16N6O/c23-13-6-12(8-22(13)7-11-4-2-1-3-5-11)21-16-14-15(18-9-17-14)19-10-20-16/h1-5,9-10,12H,6-8H2,(H2,17,18,19,20,21)

InChIKey

HUWOMAVUXTXEKT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1333714-43-4

CID: 53605452

Formula: C16H16N6O

MW: 308.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	308.34
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	308.13855916
Monoisotopic Mass	308.13855916
Topological Polar Surface Area	86.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	427
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes