(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-2,4λ5,5-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-3,5,11,13,15-pentaen-4-ylium chloride

• ChemBase ID: 141562
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: Cc1cc(c(c(c1)C)[n+]1cn2c(n1)CO[C@@H]1[C@H]2c2ccccc2C1)C.[Cl-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[n+]1cn2c(n1)CO[C@@H]1[C@H]2c2ccccc2C1.[Cl-]
• InChI: InChI=1S/C21H22N3O.ClH/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;/h4-9,12,18,21H,10-11H2,1-3H3;1H/q+1;/p-1/t18-,21+;/m0./s1
• InChIKey: GUECWMLEUCWYOS-OZYANKIXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium chloride
• IUPAC Traditional name: (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium chloride
• Synonyms: Bode Catalyst 1; (5aS,10bR)-5a,10b-Dihydro-2-(2,4,6-trimethylphenyl)-4H, 6H-indeno[2,1-b]-1,2,4-triazolo[4,3-d]-1,4-oxazinium chloride monohydrate; Bode 催化剂 1; (5aS,10bR)-5a,10b-二氢-2-(2,4,6-三甲苯基)-4H, 6H-茚并[2,1-b]-1,2,4-三唑并[4,3-d]-1,4-噁嗪鎓氯化物

Database IDs

• PubChem SID: 162235796
• PubChem CID: 17039486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0150185
• LogD (pH = 7.4): 2.0150185
• Log P: 2.0150185
• Molar Refractivity: 99.2231 cm^3
• Polarizability: 38.091743 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216 °C
• Optical Rotation: [α]20/D -156.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H22ClN3O · H2O

DETAILS

Sigma Aldrich - 683981

Packaging
100, 250 mg in glass bottle
Legal Information
Sold in collaboration with BioBlocks, Inc.