Ramelteon acetonitrile

CAT: 1596-AR-R01123-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R01123-01Size:10 Units

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CAS Number

1185516-79-3

Synonyms

(S) -2- (2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl) acetonitrile

Molecular Formula

C13H13NO

Molecular Weight

199.25

API Name

Ramelteon

Chemical Information

(S)-2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)acetonitrile

CAS Number	1185516-79-3
PubChem CID	45278777
IUPAC Name	2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
Molecular Formula	C13H13NO
Molecular Weight	199.25
XLogP	2.2
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	292

SMILES

C1CC2=C([C@@H]1CC#N)C3=C(C=C2)OCC3

InChI

InChI=1S/C13H13NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-6,8H2/t10-/m0/s1

InChIKey

WPIVLYZNFICYFP-JTQLQIEISA-N

Chemical Structure

2D Structure

CAS: 1185516-79-3

CID: 45278777

Formula: C13H13NO

MW: 199.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	199.25
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	199.099714038
Monoisotopic Mass	199.099714038
Topological Polar Surface Area	33 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
319610	Ramelteon