4-(2-amino-1-hydroxypropyl)phenol hydrochloride

• ChemBase ID: 138879
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: CC(C(c1ccc(cc1)O)O)N.Cl
• Canonical SMILES: OC(c1ccc(cc1)O)C(N)C.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-6(10)9(12)7-2-4-8(11)5-3-7;/h2-6,9,11-12H,10H2,1H3;1H
• InChIKey: AYEOOGDUDIHXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-hydroxypropyl)phenol hydrochloride
• IUPAC Traditional name: 4-(2-amino-1-hydroxypropyl)phenol hydrochloride
• Synonyms: DL-4-Hydroxynorephedrine hydrochloride; α-(1-Aminoethyl)-4-hydroxybenzyl alcohol hydrochloride; DL-4-羟基去甲麻黄碱 盐酸盐; 2-氨基-1-(4-羟基苯基)-1-丙醇 盐酸盐

Database IDs

• CAS Number: 35085-65-5
• EC Number: 252-353-7
• MDL Number: MFCD00013020
• PubChem SID: 162233130
• PubChem CID: 518687

CALCULATED PROPERTIES

• Acid pKa: 9.739209
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3911715
• LogD (pH = 7.4): -1.350776
• Log P: -0.049673736
• Molar Refractivity: 46.8936 cm^3
• Polarizability: 18.594177 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 °C (dec.)(lit.)

Safety Information

• RTECS: DN4900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥99%
• Linear Formula: HOC6H4C(OH)CH(NH2)CH3 · HCl

DETAILS

Sigma Aldrich - A54458

Packaging
10 g in glass bottle