3,4-dihydro-1H-2-benzopyran-1-ylmethanamine hydrochloride

• ChemBase ID: 18807
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c12C(OCCc1cccc2)CN.Cl
• Canonical SMILES: NCC1OCCc2c1cccc2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c11-7-10-9-4-2-1-3-8(9)5-6-12-10;/h1-4,10H,5-7,11H2;1H
• InChIKey: GCESJUUFORTUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzopyran-1-ylmethanamine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzopyran-1-ylmethanamine hydrochloride
• Synonyms: 3,4-dihydro-1H-2-benzopyran-1-ylmethanamine hydrochloride; isochroman-1-ylmethanamine hydrochloride; C-Isochroman-1-yl-methylamine hydrochloride

Database IDs

• MDL Number: MFCD01309507
• PubChem SID: 160982114
• PubChem CID: 44658136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7596017
• LogD (pH = 7.4): -0.4643135
• Log P: 1.1516943
• Molar Refractivity: 48.5547 cm^3
• Polarizability: 19.108198 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl