2-aminopropane-1,3-diol hydrochloride

• ChemBase ID: 104617
• Molecular Formular: C3H10ClNO2
• Molecular Mass: 127.57
• Monoisotopic Mass: 127.04000625
• SMILES: Cl.NC(CO)CO
• Canonical SMILES: OCC(CO)N.Cl
• InChI: InChI=1S/C3H9NO2.ClH/c4-3(1-5)2-6;/h3,5-6H,1-2,4H2;1H
• InChIKey: VDGBLRKKPTUYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropane-1,3-diol hydrochloride
• IUPAC Traditional name: 2-aminopropane-1,3-diol hydrochloride
• Synonyms: 2-Amino-1,3-propanediol hydrochloride; Serinol hydrochloride; 2-Amino-1,3-propanediol; DL-SERINOL HYDROCHLORIDE; Serinol hydrochloride; 2-Amino-1,3-propanediol hydrochloride; 2-氨基-1,3-丙二醇 盐酸盐; 2-氨基-1,3-二羟基丙烷; 丝氨醇 盐酸盐; 2-氨基-1,3-丙烷二醇 盐酸盐; 丝氨醇 盐酸盐; 2-氨基-1,3-丙二醇 盐酸盐

Database IDs

• CAS Number: 100929-48-4; 73708-65-3
• MDL Number: MFCD00012592
• Beilstein Number: 3907222
• PubChem SID: 24846296; 24857267; 162091833
• PubChem CID: 2734815

CALCULATED PROPERTIES

• Acid pKa: 14.752636
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8994164
• LogD (pH = 7.4): -3.755068
• Log P: -1.9458958
• Molar Refractivity: 22.1736 cm^3
• Polarizability: 9.061876 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 106-108 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: H2NCH(CH2OH)2 · HCl; HOCH2CH(NH2)CH2OH·HCl

DETAILS

MP Biomedicals - 02156613

Hydrochloride
Crystalline

Sigma Aldrich - 287156

Packaging
1 g in glass bottle