4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine

• ChemBase ID: 90025
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: o1c2c(cccc2)c2c1cc(c(c2)OC)N
• Canonical SMILES: COc1cc2c(cc1N)oc1c2cccc1
• InChI: InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3
• InChIKey: SGQVWNYSHWQNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine; 4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-amine
• IUPAC Traditional name: 4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine; 4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-amine
• Synonyms: 3-Amino-2-methoxydibenzofuran; 4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-5-amine; 3-Amino-2-methoxydiphenylene oxide; 2-Methoxydibenzo[b,d]furan-3-ylamine; 3-Amino-2-methoxydibenzo[b,d]furan; 2-methoxydibenzo[b,d]furan-3-amine; 3-氨基-2-甲氧基二苯并呋喃

Database IDs

• CAS Number: 5834-17-3
• MDL Number: MFCD00011554
• PubChem SID: 162076880; 24856026
• PubChem CID: 22086

CALCULATED PROPERTIES

• Acid pKa: 19.091259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1643667
• LogD (pH = 7.4): 2.1646464
• Log P: 2.16465
• Molar Refractivity: 62.3904 cm^3
• Polarizability: 25.947712 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C; 92-94 °C(lit.); 92-94°C
• Hydrophobicity(logP): 3.128

Safety Information

• Storage Warning: Irritant
• RTECS: HP4900000
• 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

• Purity: 97%; null%
• Empirical Formula (Hill Notation): C13H11NO2

DETAILS

Sigma Aldrich - 264555

Packaging
25 g in glass bottle