基本情報
- 標準SMILES
Nc1n[nH]c(N)n1- InChIKey
PKWIYNIDEDLDCJ-UHFFFAOYSA-N- 分子式
- C2H5N5
- 平均分子量
- 99.1 g/mol
- 単同位体質量
- 99.05449516
概要
Guanazole appears as colorless crystals. (NTP, 1992)
名称と識別子
- 優先名称
- 3,5-Diamino-1,2,4-triazole
- IUPAC
- 1H-1,2,4-triazole-3,5-diamine
- 現地名
- 3,5-ジアミノ-1,2,4-トリアゾール
- 英語名
- 1H-1,2,4-Triazole-3,5-diamine
- 分子式
- C2H5N5
- 分子量
- 99.09
名称と別名
名称をさらに表示
データベース識別子
- CAS
1455-77-2- PubChem CID
- 15078
- DTXSID
DTXSID0025367- ChEMBL
CHEMBL56973- ChEBI
CHEBI:75425- UNII
- I01TWM5267
- EC Number
- 215-937-2
- Nikkaji
- J13.125C
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 93.6 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 4
- 回転可能結合数
- 0
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 63.1
実験および物理化学的性質
物理化学的性質
- 融点
- 202 · 202-205 °C (lit.)
- 沸点
- 473.7 · 473.7±28.0 °C(Predicted)
- 比重(密度)
- 1.686 · 1.686±0.06 g/cm3(Predicted)
- 屈折率
- 1.733 · 1.7330 (estimate)
- 貯蔵温度
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 溶解性
- 2 O: · H2O: 晴れからかすんだ
- 外見
- 粉
- 酸解離定数(Pka)
- 12.1 · 12.10±0.40(Predicted)
- 色
- 白い
- 水溶解度
- 水に溶ける。
- BRN
- 112467 · 112467
- 安定性
- 安定性 空気に敏感。酸および酸化剤と反応する。
- InChI
- 1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
- InChIKey
- PKWIYNIDEDLDCJ-UHFFFAOYSA-N
- SMILES
- Nc1n[nH]c(N)n1
- CAS データベース
- 1455 · 1455-77-2(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3,5-Diamino-1,2,4-triazole(1455-77-2)
- EPAの化学物質情報
- Guanazole (1455-77-2)
化学的性質
化学的特性colourless crystals or faintly yellow powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 31% (53 of 171) of reports.
Warning
H302+H312+H332 (16.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 12-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24231
1H-1,2,4-Triazole-3,5-diamine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
The triazoles, of which GUANAZOLE is a member, are a group of highly explosive materials that are sensitive to heat, friction, and impact. Sensitivity varies with the type of substitution to the triazole ring. The amine substituted derivatives, guanazole, tend not to be explosion sensitive. Metal chelated and halogen substitution of the triazol ring make for a particularly heat sensitive material. Azido and nitro derivatives have been employed as high explosives. No matter the derivative these materials should be treated as explosives. GUANAZOLE forms salts readily with acids. (NTP, 1992)
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XZ4535000
- hs_code
- 29339990
- risk_code
- 22-34
- 化審法
- (5)-3586
- hazard_code
- Xn,Xi,C
- safety_code
- 36/37-45-36/37/39-27-26
- Hazard Classifications
- Aquatic Chronic 2Repr. 2STOT RE 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
応用分野
用途DNA合成阻害剤、有機合成原料。
一般的な説明Colorless crystals.
調製方法
純化方法The triazole crystallises from water or EtOH. [Beilstein 26 III/IV 1161.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: An aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups.
関連反応
関連ノート
読み込み中…