3-{N-[(1R,2R)-2-{[(2,3-dihydroxyphenyl)methylidene]amino}cyclohexyl]carboximidoyl}benzene-1,2-diol

• ChemBase ID: 143331
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1cc(c(c(c1)/C=N/[C@H]1[C@@H](CCCC1)/N=C/c1c(c(ccc1)O)O)O)O
• Canonical SMILES: Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O
• InChI: InChI=1S/C20H22N2O4/c23-17-9-3-5-13(19(17)25)11-21-15-7-1-2-8-16(15)22-12-14-6-4-10-18(24)20(14)26/h3-6,9-12,15-16,23-26H,1-2,7-8H2/t15-,16-/m1/s1
• InChIKey: CPBBZPRIUALXOD-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{N-[(1R,2R)-2-{[(2,3-dihydroxyphenyl)methylidene]amino}cyclohexyl]carboximidoyl}benzene-1,2-diol
• IUPAC Traditional name: 3-{N-[(1R,2R)-2-{[(2,3-dihydroxyphenyl)methylidene]amino}cyclohexyl]carboximidoyl}benzene-1,2-diol
• Synonyms: 3,3′-[(1R,2R)-1,2-Cyclohexanediylbis(nitrilomethylidyne)]bis(1,2-benzenediol); (1R,2R)-[N,N′-Bis(2′,3′-dihydroxybenzylidene)]-1,2-diaminocyclohexane; 3,3′-[(1R,2R)-1,2-环己烷二基双(次氮基次甲基)]双(1,2-苯二醇); (1R,2R)-[N,N′-双(2′,3′-二羟基亚苄基)]-1,2-二氨基环己烷

Database IDs

• CAS Number: 674285-08-6
• MDL Number: MFCD16621410
• PubChem SID: 162237552
• PubChem CID: 71310928

CALCULATED PROPERTIES

• Acid pKa: 8.596779
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.708847
• LogD (pH = 7.4): 3.8432956
• Log P: 3.8728542
• Molar Refractivity: 101.2296 cm^3
• Polarizability: 37.789856 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-116 °C
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H22N2O4

DETAILS

Sigma Aldrich - 710768

Packaging
1, 5 g in glass bottle