Piroxantrone

CAT: 1596-AR-P31924-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31924-06Size:250 Units

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CAS Number

91441-23-5

Molecular Formula

C21H25N5O4

Molecular Weight

411.46

API Name

Piroxantrone

Chemical Information

Piroxantrone

See also: Piroxantrone (annotation moved to); Piroxantrone Hydrochloride (annotation moved to).

CAS Number	91441-23-5
PubChem CID	59916
IUPAC Name	10-(3-aminopropylimino)-6,8-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,4,6,8,11,13(16)-hexaen-3-one
Molecular Formula	C21H25N5O4
Molecular Weight	411.5
XLogP	-1.1
Topological Polar Surface Area	143
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	30
Formal Charge	0
Complexity	997

SMILES

C1=CC(=NCCCN)C2=C(C3=C(C=CC(=O)C3=C4C2=C1N(N4)CCNCCO)O)O

InChI

InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23,25,27,29-30H,1,6-11,22H2

InChIKey

UKNVCOILWOLTLJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91441-23-5

CID: 59916

Formula: C21H25N5O4

MW: 411.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	411.5
XLogP3	-1.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	411.19065430
Monoisotopic Mass	411.19065430
Topological Polar Surface Area	143 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	997
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

Catalog	Name
HY-13726	Piroxantrone