2-chloro-6-[(3-hydroxypropyl)amino]-1H-phenalen-1-one

• ChemBase ID: 158219
• Molecular Formular: C16H14ClNO2
• Molecular Mass: 287.74086
• Monoisotopic Mass: 287.07130637
• SMILES: c1cc2c(ccc3c2c(c1)C(=O)C(=C3)Cl)NCCCO
• Canonical SMILES: OCCCNc1ccc2c3c1cccc3C(=O)C(=C2)Cl
• InChI: InChI=1S/C16H14ClNO2/c17-13-9-10-5-6-14(18-7-2-8-19)11-3-1-4-12(15(10)11)16(13)20/h1,3-6,9,18-19H,2,7-8H2
• InChIKey: HRTMJRGKWDPJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[(3-hydroxypropyl)amino]-1H-phenalen-1-one
• IUPAC Traditional name: 2-chloro-6-[(3-hydroxypropyl)amino]phenalen-1-one
• Synonyms: 2-Chloro-6-(3-hydroxypropylamino)-1-phenalenone; 2-氯-6-(3-羟丙氨基)-1-次联苯甲酮

Database IDs

• CAS Number: 113722-81-9
• MDL Number: MFCD00226953
• PubChem SID: 162252355; 24854948
• PubChem CID: 3362304

CALCULATED PROPERTIES

• Acid pKa: 15.933136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1160722
• LogD (pH = 7.4): 2.1378593
• Log P: 2.1381445
• Molar Refractivity: 83.412 cm^3
• Polarizability: 31.625051 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~205 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Grade: for HPLC derivatization
• Suitability: in accordance for fluorescence
• Empirical Formula (Hill Notation): C16H14ClNO2