[3-(dimethylamino)-2-hydroxypropyl]dimethylamine

• ChemBase ID: 145196
• Molecular Formular: C7H18N2O
• Molecular Mass: 146.23062
• Monoisotopic Mass: 146.14191321
• SMILES: CN(C)CC(CN(C)C)O
• Canonical SMILES: OC(CN(C)C)CN(C)C
• InChI: InChI=1S/C7H18N2O/c1-8(2)5-7(10)6-9(3)4/h7,10H,5-6H2,1-4H3
• InChIKey: JGVZJRHAZOBPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)-2-hydroxypropyl]dimethylamine
• IUPAC Traditional name: [3-(dimethylamino)-2-hydroxypropyl]dimethylamine
• Synonyms: N,N,N′,N′-Tetramethyl-1,3-diamino-2-propanol; 1,3-Bis(dimethylamino)-2-propanol; N,N,N′,N′-四甲基-1,3-二氨基-2-丙醇; 1,3-双(二甲氨基)-2-丙醇

Database IDs

• CAS Number: 5966-51-8
• EC Number: 227-754-5
• MDL Number: MFCD00008332
• PubChem SID: 24891765; 162239406
• PubChem CID: 22263

CALCULATED PROPERTIES

• Acid pKa: 14.518826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.258704
• LogD (pH = 7.4): -2.5668545
• Log P: -0.42152095
• Molar Refractivity: 43.9697 cm^3
• Polarizability: 17.296043 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4422(lit.)

Safety Information

• RTECS: UA7370000
• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2NCH2CH(OH)CH2N(CH3)2

DETAILS

Sigma Aldrich - B42985

Packaging
10 g in glass bottle