(2S)-1-methoxy-3-phenylpropan-2-amine hydrochloride

• ChemBase ID: 149173
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: COC[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: COC[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-12-8-10(11)7-9-5-3-2-4-6-9;/h2-6,10H,7-8,11H2,1H3;1H/t10-;/m0./s1
• InChIKey: FTMKEFCCBFJBJI-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methoxy-3-phenylpropan-2-amine hydrochloride
• IUPAC Traditional name: (2S)-1-methoxy-3-phenylpropan-2-amine hydrochloride
• Synonyms: (S)-(+)-1-Methoxy-3-phenyl-2-propylamine hydrochloride; (+)-O-Methyl-L-phenylalaninol hydrochloride; (S)-(+)-1-Methoxy-3-phenyl-2-propylamine hydrochloride; (S)-(+)-2-Amino-1-methoxy-3-phenylpropane hydrochloride; (S)-(+)-α-(Methoxymethyl)phenethylamine hydrochloride; (S)-(+)-1-甲氧基-3-苯基-2-丙胺 盐酸盐; (+)-O-甲基-L-苯丙氨醇 盐酸盐; (S)-(+)-1-甲氧基-3-苯基-2-丙胺 盐酸盐; (S)-(+)-2-氨基-1-甲氧基-3-苯丙烷 盐酸盐; (S)-(+)-α-(甲氧基甲基)苯乙胺 盐酸盐

Database IDs

• CAS Number: 64715-81-7
• MDL Number: MFCD00043238
• Beilstein Number: 5139125
• PubChem SID: 162243341; 24869533; 24846169
• PubChem CID: 16211128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5645138
• LogD (pH = 7.4): -0.47645572
• Log P: 1.400467
• Molar Refractivity: 50.0001 cm^3
• Polarizability: 19.853256 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151 °C; 149-151 °C(lit.)
• Optical Rotation: [α]20/D +20±2°, c = 2.5% in ethanol; [α]20/D +20°, c = 2.5 in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: C6H5CH2CH(CH2OCH3)NH2·HCl
• Empirical Formula (Hill Notation): C10H15NO · HCl

DETAILS

Sigma Aldrich - 459275

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 08399

Other Notes
Chiral amine as auxiliary reagent for an asymmetric synthesis of α-alkyl and α,α-dialkyl cyclic ketones1,2