{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 293825
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: CNC[C@@H]1c2cc(OC)c(OC)cc2C1.Cl
• Canonical SMILES: CNC[C@H]1Cc2c1cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1
• InChIKey: SWSAIQSQSDOONK-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amine hydrochloride
• Synonyms: (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride

Database IDs

• CAS Number: 866783-13-3
• PubChem SID: 180679356
• PubChem CID: 16115313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7493364
• LogD (pH = 7.4): -1.1342704
• Log P: 1.475013
• Molar Refractivity: 60.097 cm^3
• Polarizability: 23.368235 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%