(1S,9R)-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: 141561
• 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+;/m1./s1
• InChIKey: GUECWMLEUCWYOS-WKOQGQMTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-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: (1S,9R)-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 2; (5aR,10bS)-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 2; (5aR,10bS)-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

• CAS Number: 903571-02-8(anhydrous)
• PubChem SID: 162235795
• PubChem CID: 11523516

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: 226-230 °C
• Optical Rotation: [α]20/D +158°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 683973

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