CAS 40835-96-9|CAS 313223-13-1|2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrate hydrobromide|2-AMINO-PERINIDIN-HYDROBROMIDE|2,4-diazatricyclo[7.3.1.0^{5,13}]tride...

General Information

Structure

Molecular Formula

C₁₁H₁₂BrN₃O

Molecular Mass

282.13648

Exact Mass

281.01637402

Charge

InChI

InChI=1S/C11H9N3.BrH.H2O/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8;;/h1-6H,(H3,12,13,14);1H;1H2

InChIKey

OOXFTZVZWUMSIW-UHFFFAOYSA-N

Canonic Smiles

Nc1nc2cccc3c2c([nH]1)ccc3.O.Br

Isomeric Smiles

O.Br.Nc1nc2c3c([nH]1)cccc3ccc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.23087107

LogD (pH = 7.4)

0.31689772

Log P

1.6459001

Molar Refractivity

58.8576

Polarizability

21.971033

Polar Surface Area

50.41

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrate hydrobromide 2,4-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrate hydrobromide

Synonyms

2-AMINO-PERINIDIN-HYDROBROMIDE2-氨基萘嵌间二氮杂苯氢溴酸盐水合物2-Aminoperimidine hydrobromide hydrate

IUPAC Traditional name

2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrate hydrobromide 2,4-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrate hydrobromide

Names and Identifiers

Registration numbers

CAS Number

40835-96-9313223-13-1

MDL Number

PubChem SID

EC Number

PubChem CID