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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₁₄H₁₉BrCl₂N₂

Molecular Weight

366.1 g/mol

InChI Key

OBHGMKMDASJEMB-UHFFFAOYSA-N

1 2D Structure

Zinc139667935

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-bromobutyl)-4-(2,3-dichlorophenyl)piperazine

2.1.2 InChI

InChI=1S/C14H19BrCl2N2/c15-6-1-2-7-18-8-10-19(11-9-18)13-5-3-4-12(16)14(13)17/h3-5H,1-2,6-11H2

2.1.3 InChI Key

OBHGMKMDASJEMB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCCCBr)C2=C(C(=CC=C2)Cl)Cl

2.2 Create Date

2009-09-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉BrCl₂N₂
Molecular Weight	366.1 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	364.01087 g/mol
Monoisotopic Mass	364.01087 g/mol
Topological Polar Surface Area	6.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	260
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

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Zinc139667935

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