(1S,2R)-2-amino-1-phenylpropan-1-ol hydrochloride

• ChemBase ID: 137392
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: C[C@H]([C@H](c1ccccc1)O)N.Cl
• Canonical SMILES: O[C@@H](c1ccccc1)[C@H](N)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/m1./s1
• InChIKey: DYWNLSQWJMTVGJ-PRCZDLBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-1-phenylpropan-1-ol hydrochloride
• IUPAC Traditional name: phenylpropanolamine hydrochloride
• Synonyms: (1S,2R)-2-Amino-1-phenyl-1-propanol hydrochloride; erythro-α-(1-Aminoethyl)benzyl alcohol hydrochloride; D(+)-Norephedrine hydrochloride; Phenylpropanolamine hydrochloride; (1S,2R)-(+)-Norephedrine hydrochloride; (+)-Phenylpropanolamine hydrochloride; (±)-Phenylpropanolamine hydrochloride; erythro-2-Amino-1-phenyl-1-propanol hydrochloride; DL-erythro-2-Amino-1-phenyl-1-propanol hydrochloride; DL-Phenylpropanolamine hydrochloride; DL-Norephedrine hydrochloride; Phenylpropanolamini hydrochloridum; D-(+)-Norephedrine hydrochloride; (+)-苯丙醇胺 盐酸盐; (1S,2R)-2-氨基-1-苯基-1-丙醇 盐酸盐; D(+)-去甲麻黄素 盐酸盐; 苯丙醇胺 盐酸盐; 赤型-α-(1-氨基乙基)苄醇 盐酸盐; (1S,2R)-(+)-去甲麻黄素 盐酸盐; (±)-苯丙醇胺 盐酸盐; DL-苯丙醇胺 盐酸盐; DL-赤型-2-氨基-1-苯基-1-丙醇 盐酸盐; 赤型-2-氨基-1-苯基-1-丙醇 盐酸盐; DL-去甲麻黄素 盐酸盐; 盐酸苯丙醇胺; D-(+)-去甲麻黄素 盐酸盐

Database IDs

• CAS Number: 154-41-6; 40626-29-7
• EC Number: 255-008-9; 205-826-7
• MDL Number: MFCD00064565; MFCD00013019
• Beilstein Number: 3913470; 3914299
• PubChem SID: 24886493; 24898881; 162231655; 24887389
• PubChem CID: 6433169

CALCULATED PROPERTIES

• Acid pKa: 13.896164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0889428
• LogD (pH = 7.4): -1.0537072
• Log P: 0.8852543
• Molar Refractivity: 44.9127 cm^3
• Polarizability: 18.00672 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C; 174-176 °C(lit.); 194-195 °C; 194-196 °C(lit.)
• Optical Rotation: [α]/D +33.0±1.0°, c = 7 in H2O; [α]23/D +33.4°, c = 7 in H2O

Safety Information

• RTECS: DN4200000; RC3325000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); ≥99%; ≥99.0% (NT); 98%
• Grade: Ph Eur; purum
• Ignition Residue: ≤0.1%
• Linear Formula: C6H5CH(OH)CH(CH3)NH2·HCl; C6H5CH(OH)CH(NH2)CH3 · HCl
• Empirical Formula (Hill Notation): C9H13NO · HCl

DETAILS

Sigma Aldrich - P7876

Biochem/physiol Actions
Mixed-acting sympathomimetic amine.
Packaging
10, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P7876.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 131431

Biochem/physiol Actions
Mixed-acting sympathomimetic amine.
Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 78955

Biochem/physiol Actions
Mixed-acting sympathomimetic amine.
Other Notes
Sales restrictions may apply

Sigma Aldrich - 78957

Biochem/physiol Actions
Mixed-acting sympathomimetic amine.
Other Notes
Sales restrictions may apply