N-methyl-1-[2-(methylamino)naphthalen-1-yl]naphthalen-2-amine

• ChemBase ID: 140496
• Molecular Formular: C22H20N2
• Molecular Mass: 312.4076
• Monoisotopic Mass: 312.16264865
• SMILES: CNc1ccc2ccccc2c1c1c2ccccc2ccc1NC
• Canonical SMILES: CNc1ccc2c(c1c1c(NC)ccc3c1cccc3)cccc2
• InChI: InChI=1S/C22H20N2/c1-23-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)24-2/h3-14,23-24H,1-2H3
• InChIKey: PXDKDUXMEHPNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(methylamino)naphthalen-1-yl]naphthalen-2-amine
• IUPAC Traditional name: N-methyl-1-[2-(methylamino)naphthalen-1-yl]naphthalen-2-amine
• Synonyms: (R)-N,N′-Dimethyl-1,1′-binaphthyldiamine; (S)-N,N′-Dimethyl-1,1′-binaphthalene-2,2′--diamine; (S)-N,N′-Dimethyl-2,2′-diamino-1,1′-binaphthyl; (S)-N,N′-Dimethyl-1,1′-binaphthyldiamine; (R)-N,N′-Dimethyl-2,2′-diamino-1,1′-binaphthyl; (R)-N,N′-Dimethyl-1,1′-binaphthalene-2,2′-diamine; (R)-N,N′-二甲基-2,2′-二氨基-1,1′-联萘; (R)-N,N′-二甲基-1,1′-联萘-2,2′-二胺; (R)-N,N′-二甲基-1,1′-联萘二胺; (S)-N,N′-二甲基-2,2′-二氨基-1,1′-联萘; (S)-N,N′-二甲基-1,1′-联萘-2,2′-二胺; (S)-N,N′-二甲基-1,1′-联萘二胺

Database IDs

• CAS Number: 93713-30-5; 666175-40-2
• MDL Number: MFCD10566977
• Beilstein Number: 5588762
• PubChem SID: 162234740
• PubChem CID: 628556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5242534
• LogD (pH = 7.4): 4.544715
• Log P: 4.544981
• Molar Refractivity: 104.4822 cm^3
• Polarizability: 42.679504 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C22H20N2

DETAILS

Sigma Aldrich - 672408

Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 672297

Packaging
100, 500 mg in glass bottle