PDE1-IN-2

CAT: 0607-BA8172-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8172-5Size:5 mg

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

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CAS Number

1904611-63-7

Form

A solid

Molecular Formula

C16H21BrN4O2

Molecular Weight

381.27

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Pde1-IN-2

CAS Number	1904611-63-7
PubChem CID	121273157
IUPAC Name	6-bromo-7-(cyclopentylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
Molecular Formula	C16H21BrN4O2
Molecular Weight	381.27
XLogP	2.3
Topological Polar Surface Area	60.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	488

SMILES

C1CCC(C1)CN2C(=CN3C(=NN=C3C2=O)C4CCOCC4)Br

InChI

InChI=1S/C16H21BrN4O2/c17-13-10-21-14(12-5-7-23-8-6-12)18-19-15(21)16(22)20(13)9-11-3-1-2-4-11/h10-12H,1-9H2

InChIKey

UDLAXUPVISWZSI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1904611-63-7

CID: 121273157

Formula: C16H21BrN4O2

MW: 381.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	381.27
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	380.08479
Monoisotopic Mass	380.08479
Topological Polar Surface Area	60.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	488
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