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

• ChemBase ID: 271909
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: C1(c2c(OCC1)cccc2)(C(=O)O)N.O
• Canonical SMILES: OC(=O)C1(N)CCOc2c1cccc2.O
• InChI: InChI=1S/C10H11NO3.H2O/c11-10(9(12)13)5-6-14-8-4-2-1-3-7(8)10;/h1-4H,5-6,11H2,(H,12,13);1H2
• InChIKey: TTZUHDNHNTYQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid hydrate
• IUPAC Traditional name: 4-amino-2,3-dihydro-1-benzopyran-4-carboxylic acid hydrate
• Synonyms: 4-amino-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD18089455
• PubChem SID: 164327819
• PubChem CID: 50989972

CALCULATED PROPERTIES

• Acid pKa: 1.7492081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6662123
• LogD (pH = 7.4): -1.6925375
• Log P: -1.6661125
• Molar Refractivity: 49.6856 cm^3
• Polarizability: 19.69393 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.203

Product Information

• Purity: 95%