(12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,16,18-hexaene hydrochloride

• ChemBase ID: 153958
• Molecular Formular: C20H22ClNO2
• Molecular Mass: 343.84718
• Monoisotopic Mass: 343.13390663
• SMILES: CCCN1CCc2cccc3c2[C@H]1Cc1c3c2c(cc1)OCO2.Cl
• Canonical SMILES: CCCN1CCc2c3[C@H]1Cc1ccc4c(c1c3ccc2)OCO4.Cl
• InChI: InChI=1S/C20H21NO2.ClH/c1-2-9-21-10-8-13-4-3-5-15-18(13)16(21)11-14-6-7-17-20(19(14)15)23-12-22-17;/h3-7,16H,2,8-12H2,1H3;1H/t16-;/m1./s1
• InChIKey: QRTFNNCNSYALRJ-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.0^2,^1^0.0^3,^7.0^1^6,^2^0]icosa-1(20),2(10),3(7),8,16,18-hexaene hydrochloride
• IUPAC Traditional name: (12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.0^2,^1^0.0^3,^7.0^1^6,^2^0]icosa-1(20),2(10),3(7),8,16,18-hexaene hydrochloride
• Synonyms: (-)-MDO-NPA hydrochloride; (-)-MDO-NPA 盐酸盐

Database IDs

• CAS Number: 81264-57-5
• MDL Number: MFCD00069308
• PubChem SID: 162248097
• PubChem CID: 13533181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4463899
• LogD (pH = 7.4): 3.2150877
• Log P: 4.2039757
• Molar Refractivity: 91.0658 cm^3
• Polarizability: 36.58451 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H21NO2 · xHCl