POL1-IN-1

CAT: 0607-BA4007-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4007-10Size:10 mg

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

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CAS Number

1822358-25-7

Form

A solid

Molecular Formula

C21H20N6

Molecular Weight

356.42

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Pol1-IN-1

CAS Number	1822358-25-7
PubChem CID	118509873
IUPAC Name	2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
Molecular Formula	C21H20N6
Molecular Weight	356.4
XLogP	4.2
Topological Polar Surface Area	69.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	27
Formal Charge	0
Complexity	591

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=NC3=C(C=C2)C=C(C4=NC5=CC=CC=C5N34)C#N

InChI

InChI=1S/C21H20N6/c1-13-11-26(12-14(2)23-13)19-8-7-15-9-16(10-22)21-24-17-5-3-4-6-18(17)27(21)20(15)25-19/h3-9,13-14,23H,11-12H2,1-2H3/t13-,14+

InChIKey

HFQPEPQECNSOFF-OKILXGFUSA-N

Chemical Structure

2D Structure

CAS: 1822358-25-7

CID: 118509873

Formula: C21H20N6

MW: 356.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	356.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	356.17494466
Monoisotopic Mass	356.17494466
Topological Polar Surface Area	69.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	591
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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