methyl 3-hydroxy-4-[2-hydroxy-3-(methoxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate

• ChemBase ID: 134566
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: COC(=O)c1cc2ccccc2c(c1O)c1c2ccccc2cc(c1O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2c(c1O)c1c(O)c(cc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C24H18O6/c1-29-23(27)17-11-13-7-3-5-9-15(13)19(21(17)25)20-16-10-6-4-8-14(16)12-18(22(20)26)24(28)30-2/h3-12,25-26H,1-2H3
• InChIKey: SCOGIYZPQMECLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-[2-hydroxy-3-(methoxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-4-[2-hydroxy-3-(methoxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
• Synonyms: (R)-(+)-Dimethyl-2,2′-dihydroxy-1,1′-binaphthalene-3,3′-dicarboxylate; (S)-(-)-Dimethyl-2,2′-dihydroxy-1,1′-binaphthalene-3,3′-dicarboxylate; (R)-(+)-二甲基-2,2′-二羟基-1,1′-联萘-3,3′-二羧酸酯; (S)-(-)-二甲基-2,2′-二羟基-1,1′-联萘-3,3′-二羧酸酯

Database IDs

• CAS Number: 18531-91-4; 69678-00-8
• MDL Number: MFCD00185745
• PubChem SID: 24880985; 24881025; 162228842
• PubChem CID: 10905491

CALCULATED PROPERTIES

• Acid pKa: 8.704631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.2989793
• LogD (pH = 7.4): 6.278273
• Log P: 6.2992477
• Molar Refractivity: 112.107 cm^3
• Polarizability: 46.38859 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245-248 °C(lit.)
• Optical Rotation: [α]20/D +135°, c = 1% in chloroform; [α]20/D -135°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C24H18O6