5-chloro-1,3,3-trimethyl-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine]

• ChemBase ID: 137943
• Molecular Formular: C22H19ClN2O
• Molecular Mass: 362.85206
• Monoisotopic Mass: 362.11859092
• SMILES: CC1(c2cc(ccc2N(C21C=Nc1c3ccccc3ccc1O2)C)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)C(C)(C)C1(N2C)C=Nc2c(O1)ccc1c2cccc1
• InChI: InChI=1S/C22H19ClN2O/c1-21(2)17-12-15(23)9-10-18(17)25(3)22(21)13-24-20-16-7-5-4-6-14(16)8-11-19(20)26-22/h4-13H,1-3H3
• InChIKey: VODQUQTUKIYWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3,3-trimethyl-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine]
• IUPAC Traditional name: 5-chloro-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine]
• Synonyms: Photorome II; 5-Chloro-1,3-dihydro-1,3,3-trimethylspiro[2H-indole-2,3′-(3H)naphth[2,1-b](1,4)oxazine]; 5-氯-1,3-二氢-1,3,3-三甲基螺[2H-吲哚-2,3′-(3H)萘并[2,1-b](1,4)噁嗪]

Database IDs

• CAS Number: 27333-50-2
• MDL Number: MFCD00013319
• PubChem SID: 162232203; 24859325
• PubChem CID: 2817364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.47394
• LogD (pH = 7.4): 6.4741635
• Log P: 6.4741664
• Molar Refractivity: 107.3153 cm^3
• Polarizability: 41.332977 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182-183 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C22H19ClN2O

DETAILS

Sigma Aldrich - 322555

Application
Photochromic dye
Packaging
1 g in glass bottle