Methyl 1-Chloroisoquinoline-3-carboxylate - CAS 349552-70-1
Catalog: |
BB022370 |
Product Name: |
Methyl 1-Chloroisoquinoline-3-carboxylate |
CAS: |
349552-70-1 |
Synonyms: |
1-chloro-3-isoquinolinecarboxylic acid methyl ester; methyl 1-chloroisoquinoline-3-carboxylate |
IUPAC Name: | methyl 1-chloroisoquinoline-3-carboxylate |
Description: | Methyl 1-Chloroisoquinoline-3-carboxylate (CAS# 349552-70-1) is a useful research chemical. |
Molecular Weight: | 221.64 |
Molecular Formula: | C11H8ClNO2 |
Canonical SMILES: | COC(=O)C1=CC2=CC=CC=C2C(=N1)Cl |
InChI: | InChI=1S/C11H8ClNO2/c1-15-11(14)9-6-7-4-2-3-5-8(7)10(12)13-9/h2-6H,1H3 |
InChI Key: | KJBHVFGDDKSFGN-UHFFFAOYSA-N |
LogP: | 2.67480 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-2791130-A1 | Piperazine derivatives and their use as positive allosteric modulators of mglu5 receptors | 20111214 |
EP-2791130-B1 | Piperazine derivatives and their use as positive allosteric modulators of mglu5 receptors | 20111214 |
JP-2015500319-A | Piperazine derivatives and their use as positive allosteric modulators of the mGlu5 receptor | 20111214 |
JP-5820539-B2 | Piperazine derivatives and their use as positive allosteric modulators of the mGlu5 receptor | 20111214 |
US-2013158042-A1 | Novel compounds | 20111214 |
Complexity: | 247 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 221.0243562 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.0243562 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 39.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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