3-[benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one hydrochloride

• ChemBase ID: 153794
• Molecular Formular: C23H26ClNO
• Molecular Mass: 367.91164
• Monoisotopic Mass: 367.17029214
• SMILES: CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
• Canonical SMILES: CC(N(Cc1ccccc1)CCC(=O)c1ccc2c(c1)cccc2)C.Cl
• InChI: InChI=1S/C23H25NO.ClH/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;/h3-13,16,18H,14-15,17H2,1-2H3;1H
• InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-[benzyl(isopropyl)amino]-1-(naphthalen-2-yl)propan-1-one hydrochloride
• Synonyms: 3-(N-Benzyl-N-isopropyl)amino-1-(naphthalen-2-yl)propan-1-one hydrochloride; ZM 39923 hydrochloride; ZM 39923 HCl

Database IDs

• CAS Number: 1021868-92-7
• MDL Number: MFCD04974534
• PubChem SID: 162247933; 24278044
• PubChem CID: 176406

CALCULATED PROPERTIES

• Acid pKa: 15.624268
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.018176
• LogD (pH = 7.4): 3.6685188
• Log P: 5.1467376
• Molar Refractivity: 104.8194 cm^3
• Polarizability: 42.066612 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble16 mg/mL
• Apperance: white
• Melting Point: 151-154 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: JAK
• Gene Information: human ... JAK3(3718)

Product Information

• Purity: >98% (HPLC)
• Salt Data: HCl
• Empirical Formula (Hill Notation): C23H25NO · HCl

DETAILS

Sigma Aldrich - Z4626

Biochem/physiol Actions
Selective JAK3 inhibitor.
Packaging
Photosensitive and hygroscopic.