(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

• ChemBase ID: 126200
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: CN1CCc2cc(c(c3c2[C@@H]1Cc1cc(c(cc31)OC)O)OC)O
• Canonical SMILES: COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C
• InChI: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
• InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol; (9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-5,15-diol
• IUPAC Traditional name: boldine
• Synonyms: Boldine; Boldine; 2,9-Dihydroxy-1,10-dimethoxyaporphine; 2,9-二羟基-1,10-二甲氧基阿朴啡; 波尔定碱

Database IDs

• CAS Number: 476-70-0
• EC Number: 207-509-9
• MDL Number: MFCD00135040
• Beilstein Number: 94036
• PubChem SID: 24891739; 162220541
• PubChem CID: 10154
• CHEMBL: 388342
• Chemspider ID: 9748
• Unique Ingredient Identifier: 8I91GE2769
• Wikipedia Title: Boldine

CALCULATED PROPERTIES

• Acid pKa: 9.484911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1592791
• LogD (pH = 7.4): 2.593731
• Log P: 2.7789388
• Molar Refractivity: 92.9145 cm^3
• Polarizability: 36.63441 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• RTECS: CE0750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98.0
• Grade: analytical standard
• Impurities: ≤1% isopropanol
• Empirical Formula (Hill Notation): C19H21NO4

DETAILS

Sigma Aldrich - B3916

Packaging
1, 5 g in glass bottle