4-methoxynaphthalen-2-amine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 132789
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.COc1cc(cc2c1cccc2)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.COc1cc(N)cc2c1cccc2
• InChI: InChI=1S/C11H11NO.C7H8O3S/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,12H2,1H3;2-5H,1H3,(H,8,9,10)
• InChIKey: KHFOEBFXDMCEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalen-2-amine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-methoxynaphthalen-2-amine; toluenesulfonic acid
• Synonyms: 4-Methoxy-2-naphthylamine p-toluenesulfonate salt; 4-甲氧基-2-萘胺 对甲苯磺酸盐

Database IDs

• CAS Number: 53863-75-5
• MDL Number: MFCD00012557
• PubChem SID: 24897211; 24857179; 162227066
• PubChem CID: 21400205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9686273
• LogD (pH = 7.4): 1.9760301
• Log P: 1.9761254
• Molar Refractivity: 53.6718 cm^3
• Polarizability: 21.561827 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240 °C(lit.)

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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; 95%
• Linear Formula: CH3OC10H6NH2·CH3C6H4SO3H