2-amino-3-hydroxybenzoic acid

• ChemBase编号: 3301
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: Nc1c(O)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1N)O
• InChI: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
• InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-hydroxybenzoic acid
• IUPAC传统名: 3-hydroxyanthranilic acid
• 别名: 3-羟基邻氨基苯甲酸; 3-羟基-2-氨基苯甲酸; 2-Amino-3-Hydroxybenzoic Acid; 2-Amino-3-hydroxy-benzoic acid; 3-HYDROXY-ANTHRANILATE; 3-Hydroxy-anthranilsaeure [German]; 3-hydroxyanthranilate; 3-Oxyanthranilic acid; 3-Hydroxyanthranilic Acid; 3-Hydroxyanthranilic acid; 3-Hydroxyanthranilic acid; 2-AMINO-3-HYDROXYBENZOICACID; 2-Amino-3-hydroxybenzoic acid

登记号

• CAS号: 548-93-6
• EC号: 208-962-5
• MDL号: MFCD00007700
• PubChem SID: 24848918; 46506219; 24895853; 160966743
• PubChem CID: 86
• CHEBI ID: 15793
• CHEMBL: 445304
• Chemspider ID: 84
• DrugBank ID: DB03644
• KEGG ID: C00632
• 医学主题词(MeSH): 3-Hydroxyanthranilic+Acid
• 维基百科标题: 3-Hydroxyanthranilic_acid

理论计算性质

JChem

• Acid pKa: 1.9368311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.027160516
• LogD (pH = 7.4): -1.6940848
• Log P: 1.1483375
• 摩尔折射率: 39.9955 cm^3
• 极化性: 14.464614 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.81
• LOG S: -1.16
• 溶解度: 1.05e+01 g/l

分子性质

理化性质

• 熔点: 240 °C (dec.)(lit.); 240 °C (dec.)(lit.)

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: DG2625000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-40; R:20/21/22-36/37/38-40
• 安全公开号: 22-26-36; S:22-26-36
• TSCA收录: false
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H351
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: 95+%; 97%
• 线性分子式: HOC6H3(NH2)CO2H

详细说明

MP Biomedicals - 05202448

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05202449

MP Biomedicals Rare Chemical collection

DrugBank - DB03644

• Drug Groups: experimental
• Description: An oxidation product of tryptophan metabolism. It may be a free radical scavenger and a carcinogen. [PubChem]

Sigma Aldrich - 148776

包装
1 g in glass bottle
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 148776.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.