CAS 50887-69-9|2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate|orotic acid hydrate|2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate|4-Carboxy-2,6-dioxo-1,2,3,6-t...

基本信息

化学结构

分子式

C₅H₆N₂O₅

分子量

174.11154

精确质量

174.0276713

电荷

InChI

InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2

InChIKey

YXUZGLGRBBHYFZ-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]c(=O)[nH]c(c1)C(=O)O.O

Isomeric Smiles

[nH]1c(=O)[nH]c(cc1=O)C(=O)O.O

计算属性

JChem

Acid pKa

2.827267

质子受体

质子供体

LogD (pH = 5.5)

-3.8447902

LogD (pH = 7.4)

-4.7215567

Log P

-1.2276645

摩尔折射率

33.2746

极化性

12.221098

极化表面积

95.5

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate

IUPAC传统名

orotic acid hydrate

别名

2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate4-Carboxy-2,6-dioxo-1,2,3,6-tetrahydropyrimidine monohydrateOrotic acid monohydrate2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrateOrotic acid monohydrate2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid乳清酸一水合物2,6-二氧代-1,2,3,6-四氢-4-嘧啶甲酸Orotic Acid Monohydrate1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic Acid Monohydrate1,2,3,6-Tetrahydro-2,6-dioxopyrimidine-4-carboxylic acid hydrateUracil-4-carboxylic acid hydrateOrotic acid hydrate乳清酸水合物

名称和标识

数据登录号

MDL号

MFCD00149398MFCD00006027

CAS号

50887-69-9

PubChem CID

16218504

PubChem SID

1620754322489805924886835

默克索引号

146876