(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol hydrochloride

• ChemBase ID: 154157
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: c1ccc(cc1)[C@@H]1Cc2c(ccc(c2O)O)[C@@H](O1)CN.Cl
• Canonical SMILES: NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO3.ClH/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10;/h1-7,14-15,18-19H,8-9,17H2;1H/t14-,15-;/m0./s1
• InChIKey: PQPGUUQPTSMLKU-YYLIZZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol hydrochloride
• IUPAC Traditional name: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol hydrochloride
• Synonyms: cis-(±)-1-(Aminomethyl)-3,4-dihydro-3-phenyl-1H-2-benzopyran-5,6-diol hydrochloride; A-68930 hydrochloride

Database IDs

• CAS Number: 130465-39-3
• MDL Number: MFCD05863727
• PubChem SID: 162248296
• PubChem CID: 9904672

CALCULATED PROPERTIES

• Acid pKa: 9.531807
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.57819635
• LogD (pH = 7.4): 0.72446084
• Log P: 1.869367
• Molar Refractivity: 76.7993 cm^3
• Polarizability: 29.897171 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble ~9 mg/mL
• Apperance: off-white to tan powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H17NO3 · HCl

DETAILS

Sigma Aldrich - A8852

Biochem/physiol Actions
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