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Compound Fr13073

CAT: 0931-Fr13073-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13073-01Size:100 mg
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CAS Number
913830-33-8
Bioactivity
Compound Fr13073, with CAS No. 913830-33-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13073 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
Cl.Cl.Cl.CN1CCCN(CC1)c1ccc(N)cc1
Molecular Formula
C12H19N3.3ClH
Molecular Weight
332.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(4-Methyl-1,4-diazepan-1-yl)aniline trihydrochloride hydrate
CAS Number913830-33-8
PubChem CID44119580
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)aniline;hydrate;trihydrochloride
Molecular FormulaC12H24Cl3N3O
Molecular Weight332.7
Topological Polar Surface Area33.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity187
SMILES
CN1CCCN(CC1)C2=CC=C(C=C2)N.O.Cl.Cl.Cl
InChI
InChI=1S/C12H19N3.3ClH.H2O/c1-14-7-2-8-15(10-9-14)12-5-3-11(13)4-6-12;;;;/h3-6H,2,7-10,13H2,1H3;3*1H;1H2
InChIKey
RSGOMRQTIZQMIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Methyl-1,4-diazepan-1-yl)aniline trihydrochloride hydrate
CAS: 913830-33-8
CID: 44119580
Formula: C12H24Cl3N3O
MW: 332.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight332.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass331.098495
Monoisotopic Mass331.098495
Topological Polar Surface Area33.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity187
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr13083-01Compound Fr13083
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Fr13873-01Compound Fr13873
Fr13173-01Compound Fr13173
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Fr13078-01Compound Fr13078
Fr13023-01Compound Fr13023
Fr13573-01Compound Fr13573
Fr13071-01Compound Fr13071
Fr13079-01Compound Fr13079

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