6-amino-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 806732
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1cc2c(cc1N)CCC(O2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)N
• InChI: InChI=1S/C10H11NO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3,11H2,(H,12,13)
• InChIKey: GORAJUPUMWTLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-amino-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-AMINO-3,4-DIHYDRO-

Database IDs

• CAS Number: 378252-02-9

CALCULATED PROPERTIES

• Acid pKa: 3.6240814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5279474
• LogD (pH = 7.4): -2.0507889
• Log P: -0.019540133
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.324745 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%