2-hydroxy-2-(2-methoxyphenyl)acetic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 133845
• Molecular Formular: C21H33NO4
• Molecular Mass: 363.49102
• Monoisotopic Mass: 363.24095854
• SMILES: COc1ccccc1C(C(=O)O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COc1ccccc1C(C(=O)O)O
• InChI: InChI=1S/C12H23N.C9H10O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-13-7-5-3-2-4-6(7)8(10)9(11)12/h11-13H,1-10H2;2-5,8,10H,1H3,(H,11,12)
• InChIKey: OCHWUIPKKRBENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(2-methoxyphenyl)acetic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: dicha; hydroxy(2-methoxyphenyl)acetic acid
• Synonyms: (±)-o-Methoxymandelic acid (dicyclohexylammonium) salt; (±)-邻甲氧基扁桃酸二环己基铵盐; 2-甲氧基-α-羟基苯乙酸; DL-2-甲氧基-α-羟基苯乙酸; (±)-邻甲氧基扁桃酸 二环己基铵盐

Database IDs

• CAS Number: 10408-29-4
• EC Number: 233-878-0
• MDL Number: MFCD00083401
• PubChem SID: 162228122
• PubChem CID: 71308725

CALCULATED PROPERTIES

• Acid pKa: 3.432217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3185712
• LogD (pH = 7.4): -2.6563804
• Log P: 0.73816437
• Molar Refractivity: 45.167 cm^3
• Polarizability: 17.709364 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3