2-benzyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
Basic information
- CAS
99117-21-2- Standard SMILES
O=C(O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2- InChIKey
WWVSDQYFRSUJAZ-UHFFFAOYSA-N- Molecular formula
- C20H18N2O2
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.13682782
Names & identifiers
- Preferred name
- 2-benzyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
- IUPAC
- 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
- English name
- 2-BENZYL-1,2,3,4-TETRAHYDRO-BENZO[B][1,6]NAPHTHYRIDINE-10-CARBOXYLIC ACID
- Molecular formula
- C20H18N2O2
- Molecular weight
- 318.37
Names & synonyms
99117-21-22-benzyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid2-benzyl-1H,2H,3H,4H-benzo(b)1,6-naphthyridine-10-carboxylic acidRefChem:465627973-666-12-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid2-Benzyl-1,2,3,4-tetrahydro-benzo[b][1,6]naphthyridine-10-carboxylic acidMFCD019114712-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acidF0306-0567benzo[b][1,6]naphthyridine-10-carboxylic acid, 1,2,3,4-tetrahydro-2-(phenylmethyl)-Peakdale1_002796
Show more names
2-(benzyl)-3,4-dihydro-1H-pyrido[4,3-b]quinoline-10-carboxylic acid2-(benzyl)-3,4-dihydro-1H-pyrido[4,3-b]quinolin-2-ium-10-carboxylate2-(phenylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]quinoline-10-carboxylic acid2-(phenylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]quinolin-2-ium-10-carboxylate
Benzo[b][1,6]naphthyridine-10-carboxylicacid, 1,2,3,4-tetrahydro-2-(phenylmethyl)-Oprea1_560696CHEMBL2430555SCHEMBL12301081HMS525P02SMSSF-0043967ALBB-029909ZDA11721
Database identifiers
- CAS
99117-21-2- PubChem CID
- 722210
- ChEMBL
CHEMBL2430555- EC Number
- 973-666-1
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Melting point
- 266 °C · 266 °C(Solv: 1,4-dioxane (123-91-1))
- Boiling point
- 504.4 · 504.4±50.0 °C(Predicted)
- Density
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- pka
- 0.83 · 0.83±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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