8-(methoxymethyl)-2,4-dihydro-1,3-benzodioxin-6-amine

• ChemBase ID: 260879
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c12c(cc(cc1COC)N)COCO2
• Canonical SMILES: COCc1cc(N)cc2c1OCOC2
• InChI: InChI=1S/C10H13NO3/c1-12-4-7-2-9(11)3-8-5-13-6-14-10(7)8/h2-3H,4-6,11H2,1H3
• InChIKey: AOIXQYPAANBUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(methoxymethyl)-2,4-dihydro-1,3-benzodioxin-6-amine
• IUPAC Traditional name: 8-(methoxymethyl)-2,4-dihydro-1,3-benzodioxin-6-amine
• Synonyms: 8-(methoxymethyl)-2,4-dihydro-1,3-benzodioxin-6-amine

Database IDs

• MDL Number: MFCD10690809
• PubChem SID: 164316789
• PubChem CID: 33789228

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6424001
• LogD (pH = 7.4): 0.6763277
• Log P: 0.6767781
• Molar Refractivity: 53.1963 cm^3
• Polarizability: 20.170866 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.168

Product Information

• Purity: 95%