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Compound Fr12347

CAT: 0931-Fr12347-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12347-01Size:200 mg
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CAS Number
946409-08-1
Purity
0.921
Bioactivity
Compound Fr12347, with CAS No. 946409-08-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12347 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
CN1CCOc2cc(CN)ccc12
Molecular Formula
C10H14N2O
Molecular Weight
178.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methylamine
CAS Number946409-08-1
PubChem CID33589445
IUPAC Name(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
Molecular FormulaC10H14N2O
Molecular Weight178.23
XLogP0.6
Topological Polar Surface Area38.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity174
SMILES
CN1CCOC2=C1C=CC(=C2)CN
InChI
InChI=1S/C10H14N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5,7,11H2,1H3
InChIKey
PGIOCCIKSFJJMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methylamine
CAS: 946409-08-1
CID: 33589445
Formula: C10H14N2O
MW: 178.23
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.23
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass178.110613074
Monoisotopic Mass178.110613074
Topological Polar Surface Area38.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity174
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

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Fr12317-01Compound Fr12317
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Fr12349-01Compound Fr12349
Fr12346-01Compound Fr12346
Fr12343-01Compound Fr12343
Fr12547-01Compound Fr12547
Fr12340-01Compound Fr12340
Fr12307-01Compound Fr12307

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