2-amino(1,1-2H2)butan-1-ol

• ChemBase ID: 135904
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: C(C(CC)N)O
• Canonical SMILES: CCC(CO)N
• InChI: InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3
• InChIKey: JCBPETKZIGVZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,1-^2H₂)butan-1-ol
• IUPAC Traditional name: 2-amino(1,1-^2H₂)butan-1-ol
• Synonyms: 2-Amino-1-butanol-1,1-d2; 2-氨基-1-丁醇-1,1-d2

Database IDs

• CAS Number: 1202864-89-8
• MDL Number: MFCD15144854
• PubChem SID: 162230175
• PubChem CID: 71309476

CALCULATED PROPERTIES

• Acid pKa: 15.12831
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3887622
• LogD (pH = 7.4): -2.720577
• Log P: -0.37646344
• Molar Refractivity: 25.1539 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2 °C(lit.)
• Boiling Point: 172-174 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.964 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 91.09 by atom % calculation
• Linear Formula: C2H5CH(NH2)CD2OH

DETAILS

Sigma Aldrich - 716138

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.