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Compound Fr12378

CAT: 0013-GTR19269796-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269796-01Size:1 mg
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Description
Compound Fr12378, with CAS No. 499770-91-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12378 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.
CAS Number
499770-91-1
Smiles
Cl.NCc1cccc2OCCCOc12
Molecular Formula
C10H13NO2
Molecular Weight
179.2157
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanamine
CAS Number499770-91-1
PubChem CID2794995
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
Molecular FormulaC10H13NO2
Molecular Weight179.22
XLogP0.9
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity163
SMILES
C1COC2=CC=CC(=C2OC1)CN
InChI
InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
InChIKey
ZXJOKQNPRXXPJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanamine
CAS: 499770-91-1
CID: 2794995
Formula: C10H13NO2
MW: 179.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.22
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass179.094628657
Monoisotopic Mass179.094628657
Topological Polar Surface Area44.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity163
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

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B7337-5Compound 401
XXC35825-01Compound 3a
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PDK0296-01Compound PDK0296
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