3-methylbutan-1-amine hydrochloride

• ChemBase ID: 109317
• Molecular Formular: C5H14ClN
• Molecular Mass: 123.62436
• Monoisotopic Mass: 123.08147713
• SMILES: Cl.CC(C)CCN
• Canonical SMILES: NCCC(C)C.Cl
• InChI: InChI=1S/C5H13N.ClH/c1-5(2)3-4-6;/h5H,3-4,6H2,1-2H3;1H
• InChIKey: HOMVDRDAAUYWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutan-1-amine hydrochloride
• IUPAC Traditional name: isoamylamine hydrochloride
• Synonyms: ISOAMYLAMINE HCl, REAG; Isopentylamine hydrochloride; 1-Amino-3-methylbutane hydrochloride; 异戊胺 盐酸盐; 1-氨基-3-甲基丁烷 盐酸盐

Database IDs

• CAS Number: 541-23-1
• MDL Number: MFCD00050684
• Beilstein Number: 3947083
• PubChem SID: 162106263; 24850644
• PubChem CID: 10922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0383701
• LogD (pH = 7.4): -1.6139905
• Log P: 0.98545927
• Molar Refractivity: 28.341 cm^3
• Polarizability: 11.495053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C

Safety Information

• RTECS: NT0200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Grade: puriss.
• Linear Formula: (CH3)2CHCH2CH2NH2 · HCl

DETAILS

MP Biomedicals - 05210592

MP Biomedicals Rare Chemical collection