17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14,16,18-hexaen-18-ol hydrochloride

• ChemBase ID: 103981
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: Cl.COc1ccc2CC3N(C)CCc4c3c(c3OCOc3c4)c2c1O
• Canonical SMILES: COc1ccc2c(c1O)c1c3OCOc3cc3c1C(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
• InChIKey: SRGIVPUDHITDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14,16,18-hexaen-18-ol hydrochloride; 17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-18-ol hydrochloride
• IUPAC Traditional name: bulbocapnine hydrochloride
• Synonyms: (+)-BULBOCAPNINE; BULBOCAPNINE HYDROCHLORIDE

Database IDs

• CAS Number: 632-47-3
• EC Number: 211-178-6
• PubChem SID: 162090976
• PubChem CID: 522088

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

• Melting Point: 270°C

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: CE1054000

DETAILS

MP Biomedicals - 02153761

Hydrochloride
Dopamine antagonist

MP Biomedicals - 05205774

MP Biomedicals Rare Chemical collection