PI-103 Hydrochloride

CAT: 0127-BUP23140Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP23140Size:2 mg

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CAS Number

371935-79-4

Synonyms

PI103 HCl

Purity

≥95%

Smiles

Cl.Oc1cccc (c1) -c1nc (N2CCOCC2) c2oc3ncccc3c2n1

Chemical Information

PI-103 (Hydrochloride)

CAS Number	371935-79-4
PubChem CID	16739368
IUPAC Name	3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol;hydrochloride
Molecular Formula	C19H17ClN4O3
Molecular Weight	384.8
Topological Polar Surface Area	84.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	27
Formal Charge	0
Complexity	489

SMILES

C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O.Cl

InChI

InChI=1S/C19H16N4O3.ClH/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23;/h1-6,11,24H,7-10H2;1H

InChIKey

XSQMYBFFYPTMFE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 371935-79-4

CID: 16739368

Formula: C19H17ClN4O3

MW: 384.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	384.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	384.0989181
Monoisotopic Mass	384.0989181
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	489
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	2
Compound Is Canonicalized	Yes