2-amino-6,9-dihydro-1H-purin-6-one hydrochloride

• ChemBase ID: 106808
• Molecular Formular: C5H6ClN5O
• Molecular Mass: 187.58704
• Monoisotopic Mass: 187.02608752
• SMILES: Cl.Nc1nc2c(nc[nH]2)c(=O)[nH]1
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)[nH]cn2.Cl
• InChI: InChI=1S/C5H5N5O.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;/h1H,(H4,6,7,8,9,10,11);1H
• InChIKey: IBAOFQIOOBQLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,9-dihydro-1H-purin-6-one hydrochloride
• IUPAC Traditional name: guanine hydrochloride
• Synonyms: 2-AMINO-6-HYDROXYPURINE HYDROCHLORIDE; 2-Amino-6-hydroxypurine hydrochloride; Guanine hydrochloride; 2-amino-1H-purin-6(9H)-one hydrochloride; 2-氨基-6-羟基嘌呤 盐酸盐; 鸟嘌呤 盐酸盐; 鸟嘌呤.盐酸盐

Database IDs

• CAS Number: 635-39-2
• EC Number: 211-235-5
• MDL Number: MFCD00213670
• Beilstein Number: 4159901
• Merck Index: 144564
• PubChem SID: 162093183; 24873492
• PubChem CID: 69459

CALCULATED PROPERTIES

• Acid pKa: 9.3818245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1465186
• LogD (pH = 7.4): -1.1503007
• Log P: -1.146267
• Molar Refractivity: 38.0248 cm^3
• Polarizability: 13.099217 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; ≥300 °C; 181°C

Safety Information

• RTECS: MF8400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; 26-37; S:20-25-26-37/39
• TSCA Listed: 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

Product Information

• Purity: ≥99.0% (HPLC); 99%
• Salt Data: HCl
• Ignition Residue: ≤0.05%
• Impurities: ~2% water
• Empirical Formula (Hill Notation): C5H5N5O · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05201488

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 51030

Packaging
10, 50 g in glass bottle