[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][(2H7)propan-2-yl]amine

• ChemBase ID: 157360
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: CC(C)NCC(COc1cccc2c1c1ccccc1[nH]2)O
• Canonical SMILES: OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
• InChIKey: BQXQGZPYHWWCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][(^2H₇)propan-2-yl]amine
• IUPAC Traditional name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](^2H₇)propan-2-ylamine
• Synonyms: 1-(Carbazol-4-yloxy)-3-(isopropyl-d7-amino)-2-propanol; 4-(2-Hydroxy-3-isopropyl-d7-amino-propoxy)carbazole; Carazolol-d7; 1-(咔唑-4-氧基)-3-(异丙基-d7-氨基)-2-丙醇; 4-(2-羟基-3-异丙基-d7-氨基-丙氧基)咔唑; 卡拉洛尔-d7

Database IDs

• CAS Number: 1173021-02-7
• MDL Number: MFCD16652536
• PubChem SID: 162251497
• PubChem CID: 71312455

CALCULATED PROPERTIES

• Acid pKa: 14.030473
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48137268
• LogD (pH = 7.4): 0.48662052
• Log P: 2.711859
• Molar Refractivity: 87.7897 cm^3
• Polarizability: 37.008545 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18D7H15N2O2

DETAILS

Sigma Aldrich - 32819

Legal Information
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