(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one hydrate hydrochloride

• ChemBase ID: 157714
• Molecular Formular: C22H26ClNO8
• Molecular Mass: 467.89674
• Monoisotopic Mass: 467.13469448
• SMILES: CN1CCc2cc3c(c(c2[C@@H]1[C@@H]1c2ccc(c(c2C(=O)O1)OC)OC)OC)OCO3.O.Cl
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1.O.Cl
• InChI: InChI=1S/C22H23NO7.ClH.H2O/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H;1H2/t17-,18+;;/m1../s1
• InChIKey: ZYGSNVAGWKWKKI-WCRQIBMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one hydrate hydrochloride
• IUPAC Traditional name: noscapine hydrate hydrochloride
• Synonyms: Narcotine hydrochloride; Noscapine hydrochloride hydrate; 那可汀 盐酸盐; 诺司卡品 盐酸盐 水合物

Database IDs

• CAS Number: 912-60-7
• EC Number: 213-014-9
• MDL Number: MFCD00149223
• PubChem SID: 162251851; 24278063
• PubChem CID: 20845981

CALCULATED PROPERTIES

• Acid pKa: 14.593244
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5909894
• LogD (pH = 7.4): 2.5351286
• Log P: 2.58071
• Molar Refractivity: 107.0761 cm^3
• Polarizability: 41.770374 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NP7225000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C22H23NO7 · HCl · xH2O

DETAILS

Sigma Aldrich - N9007

Packaging
5, 25 g in poly bottle