4-methylbenzene-1-sulfonic acid methyl (3R)-3-aminobutanoate

• ChemBase ID: 136212
• Molecular Formular: C12H19NO5S
• Molecular Mass: 289.34796
• Monoisotopic Mass: 289.09839371
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.C[C@H](CC(=O)OC)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.COC(=O)C[C@H](N)C
• InChI: InChI=1S/C7H8O3S.C5H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(6)3-5(7)8-2/h2-5H,1H3,(H,8,9,10);4H,3,6H2,1-2H3/t;4-/m.1/s1
• InChIKey: BGTUHDOWLHXQIA-FZSMXKCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid methyl (3R)-3-aminobutanoate
• IUPAC Traditional name: toluenesulfonic acid methyl (3R)-3-aminobutanoate
• Synonyms: Methyl (R)-3-aminobutyrate p-toluenesulfonate salt; (R)-3-氨基丁酸甲酯 对甲苯磺酸盐

Database IDs

• CAS Number: 409081-18-1
• MDL Number: MFCD16875667
• Beilstein Number: 9874258
• PubChem SID: 162230483
• PubChem CID: 11300730

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥97.5% (GC)
• Grade: produced by BASF
• Optical Purity: optical purity: ≥97.5%
• Empirical Formula (Hill Notation): C5H11NO2 · C7H8O3S

DETAILS

Sigma Aldrich - 727350

Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE