4-(Boc-piperazin-1-yl)-3-nitrobenzoic acid - CAS 870703-72-3
Catalog: |
BB038201 |
Product Name: |
4-(Boc-piperazin-1-yl)-3-nitrobenzoic acid |
CAS: |
870703-72-3 |
Synonyms: |
4-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-nitrobenzoic acid |
IUPAC Name: | 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-nitrobenzoic acid |
Description: | 4-(Boc-piperazin-1-yl)-3-nitrobenzoic acid (CAS# 870703-72-3 ) is a useful research chemical. |
Molecular Weight: | 351.35 |
Molecular Formula: | C16H21N3O6 |
Canonical SMILES: | CC(C)(C)OC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)13-9-17-6-7-18(13)11-5-4-10(14(20)21)8-12(11)19(23)24/h4-5,8,13,17H,6-7,9H2,1-3H3,(H,20,21) |
InChI Key: | JWOGAFLLVAZSCJ-UHFFFAOYSA-N |
Boiling Point: | 529.2 °C at 760 mmHg |
Density: | 1.329 g/cm3 |
MDL: | MFCD07369744 |
LogP: | 2.87620 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 519 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 351.1430354 |
Formal Charge: | 0 |
Heavy Atom Count: | 25 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 351.1430354 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 116 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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