CB-1158-analog 25mg

CAT: 0628-A16864-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A16864-25Size:25 mg

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

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CAS Number

1345810-21-0

Chemical Information

CB-1158 analog

CAS Number	1345810-21-0
PubChem CID	66832679
IUPAC Name	2-amino-6-borono-2-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]hexanoic acid
Molecular Formula	C18H27BCl2N2O4
Molecular Weight	417.1
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	27
Formal Charge	0
Complexity	480

SMILES

B(CCCCC(C1CCN(CC1)CC2=C(C=C(C=C2)Cl)Cl)(C(=O)O)N)(O)O

InChI

InChI=1S/C18H27BCl2N2O4/c20-15-4-3-13(16(21)11-15)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26)27/h3-4,11,14,26-27H,1-2,5-10,12,22H2,(H,24,25)

InChIKey

ISYBHIALKUAHGV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1345810-21-0

CID: 66832679

Formula: C18H27BCl2N2O4

MW: 417.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	417.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	416.1440929
Monoisotopic Mass	416.1440929
Topological Polar Surface Area	107 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	480
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes