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

• ChemBase ID: 152064
• Molecular Formular: C13H21NO3S
• Molecular Mass: 271.37574
• Monoisotopic Mass: 271.12421454
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.CC(C)(C1CC1)N
• Canonical SMILES: CC(C1CC1)(N)C.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S.C6H13N/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,7)5-3-4-5/h2-5H,1H3,(H,8,9,10);5H,3-4,7H2,1-2H3
• InChIKey: RGWMDWPKOOWZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylpropan-2-amine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-cyclopropylpropan-2-amine; toluenesulfonic acid
• Synonyms: α,α-Dimethylcyclopropylmethylamine p-toluenesulfonate salt; 2-Cyclopropyl-2-propylamine p-toluenesulfonate salt; α,α-二甲基环丙基甲胺 对甲苯磺酸盐; 2-环丙基-2-丙胺 对甲苯磺酸盐

Database IDs

• CAS Number: 172947-14-7
• MDL Number: MFCD01090985
• Beilstein Number: 8285125
• PubChem SID: 162246209; 24887024
• PubChem CID: 16218522

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (CHN)
• Empirical Formula (Hill Notation): C6H13N · C7H8O3S

DETAILS

Sigma Aldrich - 76634

Packaging
1 g in glass bottle