1-{[(3,4-dimethoxyphenyl)methyl]amino}propan-2-ol; oxalic acid

• ChemBase ID: 13313
• Molecular Formular: C14H21NO7
• Molecular Mass: 315.31904
• Monoisotopic Mass: 315.13180202
• SMILES: c1c(c(cc(c1)CNCC(C)O)OC)OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CNCC(O)C)ccc1OC
• InChI: InChI=1S/C12H19NO3.C2H2O4/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3;3-1(4)2(5)6/h4-6,9,13-14H,7-8H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: VWQOGUGTNDFHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3,4-dimethoxyphenyl)methyl]amino}propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-{[(3,4-dimethoxyphenyl)methyl]amino}propan-2-ol; oxalic acid
• Synonyms: 1-(3,4-Dimethoxy-benzylamino)-propan-2-ol oxalate

Database IDs

• MDL Number: MFCD06800580
• PubChem SID: 160976620
• PubChem CID: 45074838

CALCULATED PROPERTIES

• Acid pKa: 15.296033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1413717
• LogD (pH = 7.4): -0.7532258
• Log P: 0.9427251
• Molar Refractivity: 62.9435 cm^3
• Polarizability: 24.872057 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false