5'-methoxy-1',3',3'-trimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole]

• ChemBase ID: 158570
• Molecular Formular: C24H23NO2
• Molecular Mass: 357.44492
• Monoisotopic Mass: 357.17287898
• SMILES: CC1(c2cc(ccc2N(C21C=Cc1c3ccccc3ccc1O2)C)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)(C)C1(N2C)C=Cc2c(O1)ccc1c2cccc1
• InChI: InChI=1S/C24H23NO2/c1-23(2)20-15-17(26-4)10-11-21(20)25(3)24(23)14-13-19-18-8-6-5-7-16(18)9-12-22(19)27-24/h5-15H,1-4H3
• InChIKey: NQATYCIDEOBKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-methoxy-1',3',3'-trimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole]
• IUPAC Traditional name: 5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]
• Synonyms: 5-Methoxy-1,3,3-trimethylspiro[indoline-2,3′-[3H]naphtho[2,1-b]pyran]; 5-甲氧基-1,3,3-三甲基螺[二氢吲哚-2,3′-[3H]萘并[2,1-b]吡喃]

Database IDs

• CAS Number: 20200-59-3
• MDL Number: MFCD00274631
• PubChem SID: 24867675; 162252706
• PubChem CID: 4418670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.261335
• LogD (pH = 7.4): 6.261335
• Log P: 6.261335
• Molar Refractivity: 109.8499 cm^3
• Polarizability: 43.019287 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-154 °C(lit.)

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

• Empirical Formula (Hill Notation): C24H23NO2

DETAILS

Sigma Aldrich - 442798

Application
Photochromic dye