Isochroman-4-carbaldehyde - CAS 1212021-95-8

Catalog:	BB056315
Product Name:	Isochroman-4-carbaldehyde
CAS:	1212021-95-8
Synonyms:	3,4-Dihydro-1H-2-benzopyran-4-carboxaldehyde; 3,4-Dihydro-1H-2-benzopyran-4-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	3,4-dihydro-1H-isochromene-4-carbaldehyde
Description:	Isochroman-4-carbaldehyde is an intermediate; is used in preparation in of Spiro Azole compounds as inhibitors of beta-secretase for treating β secretase-mediated disorders.
Molecular Weight:	162.19
Molecular Formula:	C10H10O2
Canonical SMILES:	C1C(C2=CC=CC=C2CO1)C=O
InChI:	InChI=1S/C10H10O2/c11-5-9-7-12-6-8-3-1-2-4-10(8)9/h1-5,9H,6-7H2
InChI Key:	LGRNTDGHFKCLDL-UHFFFAOYSA-N
References:	Zheng, Y., et al. PCT Int. Appl., (2010).

Publication Number	Title	Priority Date
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	20100416
US-2013281324-A1	Bi-functinal complexes and methods for making and using such complexes	20100416
WO-2011127933-A1	Bi-functional complexes and methods for making and using such complexes	20100416
EP-2324032-A2	Inhibitors of beta-secretase	20080819
EP-2324032-B1	Inhibitors of beta-secretase	20080819
US-2011218192-A1	Inhibitors Of Beta-Secretase	20080819
US-2013317014-A1	Inhibitors of beta-secretase	20080819
US-8450308-B2	Inhibitors of beta-secretase	20080819
US-8921359-B2	Inhibitors of beta-secretase	20080819
WO-2010021680-A2	Inhibitors of beta-secretase	20080819

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.068079557
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.068079557
Rotatable Bond Count:	1
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8