(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol hydrochloride

• ChemBase ID: 157407
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: CN1CCc2cc3c(c4c2[C@@H]1Cc1c4c(c(cc1)OC)O)OCO3.Cl
• Canonical SMILES: COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)N(C)CC3.Cl
• InChI: InChI=1S/C19H19NO4.ClH/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17;/h3-4,8,12,21H,5-7,9H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: SRGIVPUDHITDMK-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol hydrochloride
• IUPAC Traditional name: bulbocapnine hydrochloride
• Synonyms: (+)-Bulbocapnine hydrochloride; (+)-褐鳞碱 盐酸盐

Database IDs

• CAS Number: 632-47-3
• EC Number: 211-178-6
• MDL Number: MFCD00069363
• PubChem SID: 24893234; 162251544
• PubChem CID: 16219195

CALCULATED PROPERTIES

• Acid pKa: 9.492309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2344744
• LogD (pH = 7.4): 2.6740575
• Log P: 2.8634088
• Molar Refractivity: 90.2373 cm^3
• Polarizability: 35.978443 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan solid

Safety Information

• Storage Condition: desiccated
• RTECS: CE1054000
• 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): C19H19NO4 · HCl

DETAILS

Sigma Aldrich - D046

Biochem/physiol Actions
Dopamine receptor antagonist; Water-soluble form of (+)-Bulbocapnine