(1R)-2-methoxy-1-phenylethan-1-amine

• ChemBase ID: 141799
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: COC[C@@H](c1ccccc1)N
• Canonical SMILES: COC[C@@H](c1ccccc1)N
• InChI: InChI=1S/C9H13NO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3/t9-/m0/s1
• InChIKey: CMTDMIYJXVBUDX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-methoxy-1-phenylethan-1-amine
• IUPAC Traditional name: (1R)-2-methoxy-1-phenylethanamine
• Synonyms: (R)-α-(Methoxymethyl)benzylamine; (R)-(-)-2-Methoxy-1-phenylethylamine

Database IDs

• CAS Number: 64715-85-1
• MDL Number: MFCD01862274
• Beilstein Number: 4799722
• PubChem SID: 162236033
• PubChem CID: 11019045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.80327
• LogD (pH = 7.4): -0.51891696
• Log P: 1.1118058
• Molar Refractivity: 45.2451 cm^3
• Polarizability: 18.083508 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -52.0±2.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43-52
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 95.0-105.0% (with HClO4, T)
• Empirical Formula (Hill Notation): C9H13NO