3-Amino-5-(methoxycarbonyl)phenylboronic Acid - CAS 380430-56-8
Catalog: |
BB023510 |
Product Name: |
3-Amino-5-(methoxycarbonyl)phenylboronic Acid |
CAS: |
380430-56-8 |
Synonyms: |
(3-amino-5-methoxycarbonylphenyl)boronic acid;hydrochloride; (3-amino-5-methoxycarbonylphenyl)boronic acid;hydrochloride |
IUPAC Name: | (3-amino-5-methoxycarbonylphenyl)boronic acid;hydrochloride |
Description: | 3-Amino-5-(methoxycarbonyl)phenylboronic Acid (CAS# 380430-56-8) is a useful research chemical. |
Molecular Weight: | 194.98 |
Molecular Formula: | C8H10NO4B |
Canonical SMILES: | B(C1=CC(=CC(=C1)N)C(=O)OC)(O)O.Cl |
InChI: | InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5;/h2-4,12-13H,10H2,1H3;1H |
InChI Key: | NOMZZWSCDMMVAF-UHFFFAOYSA-N |
Boiling Point: | 473.4 ℃ at 760 mmHg |
Appearance: | Off-white to pale yellow powder |
MDL: | MFCD04971992 |
LogP: | 0.11840 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2020239476-A1 | Gpr35 modulators | 20190124 |
WO-2020154492-A1 | Gpr35 modulators | 20190124 |
KR-20210119485-A | GPR35 modulators | 20190124 |
US-11053251-B2 | GPR35 modulators | 20190124 |
Complexity: | 212 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 231.0469657 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 231.0469657 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 92.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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