2-[4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 271834
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1(C(C1)c1ccc(N(C)C)cc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)C1CC1C(=O)O)C
• InChI: InChI=1S/C12H15NO2/c1-13(2)9-5-3-8(4-6-9)10-7-11(10)12(14)15/h3-6,10-11H,7H2,1-2H3,(H,14,15)
• InChIKey: MQUZAKABMZMHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-[4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11935986
• PubChem SID: 164327744
• PubChem CID: 21190479

CALCULATED PROPERTIES

• Acid pKa: 4.4947352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1367364
• LogD (pH = 7.4): -0.5437087
• Log P: 1.3630831
• Molar Refractivity: 59.1151 cm^3
• Polarizability: 22.296186 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%