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

• ChemBase ID: 802996
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(cc2c(cc1)CCC(O2)C(=O)O)N
• Canonical SMILES: Nc1cc2OC(CCc2cc1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c11-7-3-1-6-2-4-8(10(12)13)14-9(6)5-7/h1,3,5,8H,2,4,11H2,(H,12,13)
• InChIKey: QDOPZEZNIWUSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 7-amino-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 7-AMINO-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.8385773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5417014
• LogD (pH = 7.4): -2.0774522
• Log P: 0.23438805
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.32585 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%