(2S)-butan-2-amine hydrochloride

• ChemBase ID: 139288
• Molecular Formular: C4H12ClN
• Molecular Mass: 109.59778
• Monoisotopic Mass: 109.06582707
• SMILES: CC[C@H](C)N.Cl
• Canonical SMILES: CC[C@@H](N)C.Cl
• InChI: InChI=1S/C4H11N.ClH/c1-3-4(2)5;/h4H,3,5H2,1-2H3;1H/t4-;/m0./s1
• InChIKey: VBPUICBFVUTJSE-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-butan-2-amine hydrochloride
• IUPAC Traditional name: (2S)-butan-2-amine hydrochloride
• Synonyms: (S)-(-)-2-Aminobutane hydrochloride; (S)-(-)-sec-Butylamine hydrochloride; (S)-(-)-2-氨基丁烷 盐酸盐; (S)-(-)-仲丁胺 盐酸盐

Database IDs

• MDL Number: MFCD04040036
• Beilstein Number: 5802745
• PubChem SID: 162233536; 24889952
• PubChem CID: 16218788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3573148
• LogD (pH = 7.4): -2.064966
• Log P: 0.6704465
• Molar Refractivity: 23.6102 cm^3
• Polarizability: 9.648022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -0.9±0.2°, c = 1% in H2O

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)
• Optical Purity: enantiomeric ratio: ≥99:1
• Empirical Formula (Hill Notation): C4H11N · HCl

DETAILS

Sigma Aldrich - 94212

Packaging
1 g in glass bottle