1,3-diaminopropan-2-ol

• ChemBase ID: 70180
• Molecular Formular: C3H10N2O
• Molecular Mass: 90.1243
• Monoisotopic Mass: 90.07931295
• SMILES: C(C(CN)O)N
• Canonical SMILES: NCC(CN)O
• InChI: InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2
• InChIKey: UYBWIEGTWASWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminopropan-2-ol
• IUPAC Traditional name: 1,3-diaminopropan-2-ol
• Synonyms: 2-Hydroxy-1,3-propylenediamine; 1,3-Diamino-2-hydroxypropane; 1,3-diaminopropan-2-ol; 1,3-Diamino-2-propanol; 1,3-Diaminopropan-2-ol; 1,3-Diamino-2-hydroxypropane, tech; 1,3-Diamino-2-propanol; 1,3-Diamino-2-propanol; 1,3-DIAMINO-2-HYDROXYPROPANE; 1,3-二氨基丙烷-2-醇; 1,3-二氨基-2-羟基丙烷; 1,3-二氨基-2-丙醇

Database IDs

• CAS Number: 616-29-5
• EC Number: 210-474-2
• MDL Number: MFCD00008142
• Beilstein Number: 741859
• PubChem SID: 162035904; 24893556; 24859912
• PubChem CID: 61157

CALCULATED PROPERTIES

• Acid pKa: 14.550066
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.5301437
• LogD (pH = 7.4): -5.1774
• Log P: -2.0527775
• Molar Refractivity: 23.8311 cm^3
• Polarizability: 9.931533 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.); 40-45°C; 40-45°C; 42 - 44°C
• Boiling Point: 235°C; 235°C
• Flash Point: >110°C; >110°C(230°F)
• Hydrophobicity(logP): -2.046

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Impurities: ≤2.0% water
• Linear Formula: NH2CH2CH(OH)CH2NH2

DETAILS

MP Biomedicals - 02157586

Crystalline

Sigma Aldrich - D18609

Packaging
5, 25 g in glass bottle