(7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanamine

• ChemBase ID: 802216
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(N)C1Oc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1cc2OC(CN)COc2cc1
• InChI: InChI=1S/C10H13NO3/c1-12-7-2-3-9-10(4-7)14-8(5-11)6-13-9/h2-4,8H,5-6,11H2,1H3
• InChIKey: YOCXUUHCLNXZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanamine
• IUPAC Traditional name: (7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanamine
• Synonyms: (7-METHOXY-2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHANAMINE

Database IDs

• CAS Number: 2165-38-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.32518
• LogD (pH = 7.4): -1.0455606
• Log P: 0.5914903
• Molar Refractivity: 51.0986 cm^3
• Polarizability: 20.52963 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%