4-[(2S)-2-amino-3-hydroxypropyl]phenol hydrochloride

• ChemBase ID: 132244
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1cc(ccc1C[C@@H](CO)N)O.Cl
• Canonical SMILES: OC[C@H](Cc1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c10-8(6-11)5-7-1-3-9(12)4-2-7;/h1-4,8,11-12H,5-6,10H2;1H/t8-;/m0./s1
• InChIKey: PNGCRFWYSRUQTB-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-amino-3-hydroxypropyl]phenol hydrochloride
• IUPAC Traditional name: 4-[(2S)-2-amino-3-hydroxypropyl]phenol hydrochloride
• Synonyms: 4-[(2S)-2-amino-3-hydroxypropyl]phenol hydrochloride; L-Tyrosinol hydrochloride; L-酪氨醇 盐酸盐

Database IDs

• CAS Number: 87745-27-5
• MDL Number: MFCD00038953
• PubChem SID: 24870629; 24899891; 162226521
• PubChem CID: 16213127

CALCULATED PROPERTIES

• Acid pKa: 10.32071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.527102
• LogD (pH = 7.4): -1.5363466
• Log P: 0.14439733
• Molar Refractivity: 47.2298 cm^3
• Polarizability: 18.521631 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C(lit.)
• Optical Rotation: [α]22/D -18°, c = 1 in H2O
• Hydrophobicity(logP): -0.085

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: 4-(HO)C6H4CH2CH(NH2)CH2OH · HCl

DETAILS

Sigma Aldrich - 469998

Packaging
1 g in glass bottle