(2S)-4-methyl-2-(methylamino)pentanoic acid hydrochloride

• ChemBase ID: 158324
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CC(C)C[C@@H](C(=O)O)NC.Cl
• Canonical SMILES: CN[C@H](C(=O)O)CC(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H/t6-;/m0./s1
• InChIKey: QYFWCUVWMMTENJ-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(methylamino)pentanoic acid hydrochloride
• IUPAC Traditional name: L-leucine, N-methyl- hydrochloride
• Synonyms: N-Methyl-L-leucine hydrochloride; N-甲基-L-亮氨酸 盐酸盐

Database IDs

• CAS Number: 66866-69-1
• MDL Number: MFCD00754493
• Beilstein Number: 6095746
• PubChem SID: 24845360; 162252460
• PubChem CID: 2777992

CALCULATED PROPERTIES

• Acid pKa: 2.4177327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3635913
• LogD (pH = 7.4): -1.3635553
• Log P: -1.3633945
• Molar Refractivity: 38.9455 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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%
• Empirical Formula (Hill Notation): C7H15NO2 · HCl