2H,5H-[1,3]dioxolo[4,5-f]indole

• ChemBase ID: 130600
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1c[nH]c2c1cc1c(c2)OCO1
• Canonical SMILES: C1Oc2c(O1)cc1c(c2)[nH]cc1
• InChI: InChI=1S/C9H7NO2/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4,10H,5H2
• InChIKey: HXCHORPNRVSDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H-[1,3]dioxolo[4,5-f]indole
• IUPAC Traditional name: 5H-1,3-dioxolo(4,5-f)indole
• Synonyms: 5,6-Methylenedioxyindole; 5,6-亚甲基二氧基吲哚

Database IDs

• CAS Number: 267-48-1
• EC Number: 205-976-3
• MDL Number: MFCD00046910
• PubChem SID: 24897244; 162224878
• PubChem CID: 260797

CALCULATED PROPERTIES

• Acid pKa: 16.610498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6952413
• LogD (pH = 7.4): 1.6952413
• Log P: 1.6952413
• Molar Refractivity: 42.9114 cm^3
• Polarizability: 17.99307 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan

Safety Information

• RTECS: JI4650000
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter