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JNJ-18038683

CAT: 0607-BA5013-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5013-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
851376-05-1
Form
A solid
Molecular Formula
C26H28ClN3O7
Molecular Weight
529.97
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at 4°C.

Chemical Information

Jnj-18038683
CAS Number851376-05-1
PubChem CID11249539
IUPAC Name1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC26H28ClN3O7
Molecular Weight530.0
Topological Polar Surface Area162
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity618
SMILES
C1CNCCC2=C1C(=NN2CC3=CC=CC=C3)C4=CC=C(C=C4)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
DIQZMBPDLFAJLK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jnj-18038683
CAS: 851376-05-1
CID: 11249539
Formula: C26H28ClN3O7
MW: 530.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass529.1615779
Monoisotopic Mass529.1615779
Topological Polar Surface Area162 Ų
Heavy Atom Count37
Formal Charge0
Complexity618
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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