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3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid

3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid - CAS 6270-74-2

Catalog:	BB031747
Product Name:	3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid
CAS:	6270-74-2
Synonyms:	2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
Description:	3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid (CAS# 6270-74-2) is a useful research chemical.
Molecular Weight:	223.25
Molecular Formula:	C10H9NO3S
Canonical SMILES:	C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)O
InChI:	InChI=1S/C10H9NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChI Key:	QWXLTZQRYJBZQT-UHFFFAOYSA-N
Boiling Point:	509.9 °C at 760 mmHg
Density:	1.391 g/cm³
Appearance:	Solid
MDL:	MFCD00087524
LogP:	1.71210

Publication Number	Title	Priority Date
WO-2009143178-A2	Pde10 inhibitors and related compositions and methods	20080520
EP-2083819-A2	Pde10 inhibitors and related compositions and methods	20061121
US-2008300240-A1	Pde10 inhibitors and related compositions and methods	20061121
US-2011021509-A1	Pde10 inhibitors and related compositions and methods	20061121
US-7786139-B2	PDE10 inhibitors and related compositions and methods	20061121

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GHS Hazard Statement:	H315 (13.64%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.03031432
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	223.03031432
Rotatable Bond Count:	2
Topological Polar Surface Area:	91.7 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9