pyrimidin-2-ol hydrochloride

• ChemBase ID: 69410
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: c1(ncccn1)O.Cl
• Canonical SMILES: Oc1ncccn1.Cl
• InChI: InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H
• InChIKey: IAJINJSFYTZPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-2-ol hydrochloride
• IUPAC Traditional name: 2-hydroxypyrimidine hydrochloride
• Synonyms: 2(1H)-Pyrimidinone hydrochloride; 2-Pyrimidinol hydrochloride; 2-Hydroxypyrimidine hydrochloride; Pyrimidin-2-ol hydrochloride; Pyrimidin-2(1H)-one hydrochloride; 2(1H)-Pyrimidinone hydrochloride; 2-Hydroxypyrimidine hydrochloride; pyrimidin-2-ol hydrochloride; 2(1H)-嘧啶酮 盐酸盐; 2-嘧啶醇 盐酸盐; 2-羟基嘧啶 盐酸盐; 2(1H)-嘧啶酮 盐酸盐

Database IDs

• CAS Number: 38353-09-2
• EC Number: 253-897-8
• MDL Number: MFCD00012781
• Beilstein Number: 3912056; 3560963
• PubChem SID: 162035136; 24895706; 24880168
• PubChem CID: 122774

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.502681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.424956
• LogD (pH = 7.4): 0.42495582
• Log P: 0.42495614
• Molar Refractivity: 24.6492 cm^3
• Polarizability: 9.1819315 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 200-205 °C (dec.)(lit.); 200-205(dec.)°C; 215 - 217°C; ca 210°C dec.
• Hydrophobicity(logP): -1.62

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (AT); 95%; 95+%; 98%; 98+%
• Grade: purum
• Salt Data: HCl
• Empirical Formula (Hill Notation): C4H4N2O · HCl

DETAILS

Sigma Aldrich - H57408

Packaging
25, 100 g in poly bottle