4-(aminomethyl)-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 53208
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1ccc2c(c1)C(CCO2)(O)CN
• Canonical SMILES: NCC1(O)CCOc2c1cccc2
• InChI: InChI=1S/C10H13NO2/c11-7-10(12)5-6-13-9-4-2-1-3-8(9)10/h1-4,12H,5-7,11H2
• InChIKey: LJIMCZDPGHYLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: 4-(aminomethyl)-2,3-dihydro-1-benzopyran-4-ol
• Synonyms: 4-(Aminomethyl)chroman-4-ol

Database IDs

• CAS Number: 146471-52-5
• MDL Number: MFCD11577339
• PubChem SID: 162057971
• PubChem CID: 12914867

CALCULATED PROPERTIES

• Acid pKa: 13.444033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.806929
• LogD (pH = 7.4): -1.5704794
• Log P: 0.123211555
• Molar Refractivity: 49.7431 cm^3
• Polarizability: 19.778862 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%