methyl 4-[(1R,2R)-2-[4-(acetyloxy)phenyl]-1,2-diaminoethyl]benzoate dihydrochloride

• ChemBase ID: 296100
• Molecular Formular: C18H22Cl2N2O4
• Molecular Mass: 401.28428
• Monoisotopic Mass: 400.09566255
• SMILES: CC(=O)Oc1ccc(cc1)[C@H]([C@@H](c1ccc(cc1)C(=O)OC)N)N.Cl.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@H]([C@@H](c1ccc(cc1)OC(=O)C)N)N.Cl.Cl
• InChI: InChI=1S/C18H20N2O4.2ClH/c1-11(21)24-15-9-7-13(8-10-15)17(20)16(19)12-3-5-14(6-4-12)18(22)23-2;;/h3-10,16-17H,19-20H2,1-2H3;2*1H/t16-,17-;;/m1../s1
• InChIKey: XEDKPKQPLVTBPA-QAPNYFPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(1R,2R)-2-[4-(acetyloxy)phenyl]-1,2-diaminoethyl]benzoate dihydrochloride
• IUPAC Traditional name: methyl 4-[(1R,2R)-2-[4-(acetyloxy)phenyl]-1,2-diaminoethyl]benzoate dihydrochloride
• Synonyms: (R,R)-1,2-Bis(4-methoxycarbonylphenyl)-1,2-ethanediamine dihydrochloride; (R,R)-1,2-二(4-甲氧基羰基苯)-1,2-乙二胺二盐酸盐

Database IDs

• MDL Number: MFCD09265307
• PubChem SID: 180681631
• PubChem CID: 45925682

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1057184
• LogD (pH = 7.4): 0.058271557
• Log P: 1.7567756
• Molar Refractivity: 89.5919 cm^3
• Polarizability: 35.49507 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C
• Optical Rotation: 47 (c=1 methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%, ee 99%