2-(methylamino)-1-phenylethan-1-ol

• ChemBase ID: 77102
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: OC(c1ccccc1)CNC
• Canonical SMILES: CNCC(c1ccccc1)O
• InChI: InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
• InChIKey: ZCTYHONEGJTYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-phenylethan-1-ol
• IUPAC Traditional name: halostachine
• Synonyms: Halostachine; α-(Methylaminomethyl)benzyl alcohol; 2-Methylamino-1-phenylethanol; DL-alpha-(Methylaminomethyl)benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; 1-(2-METHYLPHENYL)ETHANOL; 盐穗草碱; α-(甲氨甲基)苯甲醇; DL-α-(甲基氨甲基)苄醇

Database IDs

• CAS Number: 6589-55-5; 68579-60-2
• EC Number: 229-525-5
• MDL Number: MFCD00004506
• Beilstein Number: 1072841
• Merck Index: 144601
• PubChem SID: 162041976; 24852596
• PubChem CID: 913

CALCULATED PROPERTIES

• Acid pKa: 14.121328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2605877
• LogD (pH = 7.4): -1.1113566
• Log P: 0.9012597
• Molar Refractivity: 45.2685 cm^3
• Polarizability: 18.006758 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76°C; 74-76 °C(lit.)

Safety Information

• RTECS: DA4976000; DO9625000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5CH(CH2NHCH3)OH

DETAILS

MP Biomedicals - 05218391

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 209848

Application
A potential substrate for studies involving phenylethanolamine-N-methyltransferase.
Packaging
10 g in glass bottle