4-(aminomethyl)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 160278
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C1=C(CCC(C1)CN)C(=O)O
• Canonical SMILES: NCC1CCC(=CC1)C(=O)O
• InChI: InChI=1S/C8H13NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h3,6H,1-2,4-5,9H2,(H,10,11)
• InChIKey: MZPZFPYJTSAQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: 4-(aminomethyl)cyclohex-1-ene-1-carboxylic acid
• Synonyms: 7-Amino-4-methyl-2H-1-benzopyran-2-one; (4-Methyl-2-oxo-2H-chromen-7-yl)amine; 4-Methyl-7-aminocoumarin; Coumarin 120; 7-AMC; C 120; Coumarin 440; NSC 45796; 7-Amino-4-methylcoumarin

Database IDs

• CAS Number: 26093-31-2
• PubChem SID: 162254413
• PubChem CID: 9920436

CALCULATED PROPERTIES

• Acid pKa: 4.6025567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7429984
• LogD (pH = 7.4): -1.7016413
• Log P: -1.702126
• Molar Refractivity: 42.7796 cm^3
• Polarizability: 16.539894 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off White Crystalline Powder
• Melting Point: 223-226°C