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 |
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 |
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 |
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 |
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 |
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