基本情報
- 標準SMILES
NC1CCCCC1N- InChIKey
SSJXIUAHEKJCMH-UHFFFAOYSA-N- 分子式
- C6H14N2
- 平均分子量
- 114.19 g/mol
- 単同位体質量
- 114.11569845
概要
1,2-diaminocyclohexane appears as a clear to light yellow liquid. Corrosive to the eyes, skin, mouth, throat and stomach. Vapors may irritate eyes.
名称と識別子
- 優先名称
- 1,2-Diaminocyclohexane
- IUPAC
- cyclohexane-1,2-diamine
- 現地名
- 1,2-シクロヘキサンジアミン (cis-, trans-混合物)
- 英語名
- 1,2-Diaminocyclohexane
- 分子式
- C6H14N2
- 分子量
- 114.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
694-83-7- PubChem CID
- 4610
- DTXSID
DTXSID0027301- ChEMBL
CHEMBL1356279- ChEBI
CHEBI:93778- EC Number
- 211-776-7
- Nikkaji
- J6.937J
物性
構造計算による物性
- XLogP
- -0.3
- 極性表面積
- 52 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 62.9
実験および物理化学的性質
Physical Description
1,2-diaminocyclohexane appears as a clear to light yellow liquid. Corrosive to the eyes, skin, mouth, throat and stomach. Vapors may irritate eyes.
CBI; Liquid
Dark liquid with an amine odor; [CAMEO]
物理化学的性質
- 融点
- 41 · 41-45 °C
- 沸点
- 92 · 92-93 °C18 mm Hg(lit.)
- 比重(密度)
- 0.931 g/mL · 0.931 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.4 mm · 0.4 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.49(lit.)
- 闪点
- 169 °F · 169 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- 液体
- 酸解離定数(Pka)
- 10.76 · 10.76±0.70(Predicted)
- 色
- クリア
- PH
- 11.3 · 11.3 (5g/l, H2O, 20℃)neutral
- 水溶解度
- 混和性
- BRN
- 506142 · 506142
- LogP
- 0 at · 0 at 20℃
- CAS データベース
- 694 · 694-83-7(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,2-Cyclohexanediamine(694-83-7)
- EPAの化学物質情報
- 1 · 1,2-Cyclohexanediamine (694-83-7)
化学的性質
化学的特性clear slightly yellow to yellow liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (6 of 513) of reports.
Danger
H302+H312+H332 (16.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 513 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1,2-Cyclohexanediamine
1,2-Cyclohexanediamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Cyclohexanediamine are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 12-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14903
1,2-Cyclohexanediamine: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A corrosive substance; [CAMEO] Effects during recovery period from a 4-hour, lethal-concentration study of rats include skin lesions, discharge from the nose, and labored breathing; Lesions of the nasal mucosa observed in 2-week inhalation study with rats; No other gross or histopathological changes observed; Considered a severe skin and moderate eye irritant based on studies with rabbits; Not sensitizing to skin of guinea pigs; Dermal LD50 (test substance 69.5% 1,6-Hexanediamine and 30.5% 1,2-Diaminocyclohexane) = 7500 mg/kg in albino rabbits and produced severe irritation with necrosis; [EPA HPVIS] Observations in 28-day feeding with rats at highest tested dose (500 mg/kg) include pale discoloration of liver and increased liver enzymes; Decrease in litter size and increased postnatal loss at highest dose; Caused skin sensitization in guinea pigs (20/20 at 24 hours and 13/20 at 48 hours) [ToxPlanet: TSCATS] Causes burns; Potential skin sensitizer; May cause acute pneumonitis after inhalation; [Alfa Aesar MSDS]
Reactivity Profile
1,2-DIAMINOCYCLOHEXANE is an amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
安全と保護具
Protective Action Criteria (PAC)
2.1 [mg/m3]
23 [mg/m3]
140 [mg/m3]
毒性情報
Non-Human Toxicity Excerpts
WITHOUT EXTERNAL ACTIVATION, CIS- AND TRANS-DICHLORODIAMMINEPLATINUM(II) (DDP) AND THE CIS-, TRANS (-)-, AND TRANS (+) FORMS OF DICHLORO-1,2-DIAMINOCYCLOHEXANEPLATINUM(II) (DDCP) AND CIS-, TRANS (-), TRANS (+)-SULFATO-1,2-DIAMINOCYCLOHEXANEPLATINUM(II) (SHP) SHOWED A 400-FOLD RANGE OF MUTAGENICITY FOR SALMONELLA TYPHIMURIUM TA100 AND TA98; THEY WERE 2-10 TIMES MORE MUTAGENIC FOR STRAIN TA100 THAN FOR STRAIN TA98. FOR THE DIAMINOCYCLOHEXANE COMPLEXES, MUTAGENIC ACTIVITY WAS STRONGLY DEPENDENT ON STEREOISOMER OF THE DIAMINOCYCLOHEXANE IN THE COMPLEX. WITH STRAIN TA100, THE THE TRANS(+) FORMS OF DDCP & SHP PRODUCED 220 AND 66 REVERTANTS/NMOL, RESPECTIVELY, WHILE THE CIS AND TRANS(-) ISOMERS INDUCED ONLY 10 AND 5% AS MANY REVERTANTS AS THE TRANS(+) FORMS.
安全データ
- F
- 34
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GU8749500
- ridadr
- UN 3259 8/PG 2
- hs_code
- 29213099
- risk_code
- 34
- 化審法
- (3)-4230
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- 有毒物質データの
- 694-83-7(Hazardous Substances Data)
化学と産業
薬理情報
Mechanism of Action
/PLATINUM CO-ORDINATION COMPLEXES/ SHARE THE COMMON FORMULA PTA2X2... THE ACTIVE LIGANDS ARE MONODENTATE ANIONS OF INTERMEDIATE LEAVING ABILITY, WHEREAS THE AMINE A LIGANDS INFLUENCE THE SOLUBILITY OF THE COMPLEX. THE STEREOSPECIFICITY OF THE ANTI-TUMOR EFFECT IS AN IMPORTANT PROPERTY OF THE PLATINUM COMPLEXES. ... INDIRECT EVIDENCE SUGGESTS THAT BINDING TO ADJACENT GUANINE BASES IN THE SAME DNA STRAND IS IMPORTANT TO THE MODE OF ACTION. AFTER INITIAL BINDING TO GUANINE BASES, DNA BECOMES LOCALLY DENATURED AND EXPOSES ADDITIONAL CROSS-LINKING SITES. /PLATINUM COMPLEXES/
...THE TOXIC EFFECT ON ANIMALS OF PLATINUM ITSELF DIFFERS ESSENTIALLY FROM THAT OF THE COMPLEX SALTS. ...THE ACTION OF THESE SALTS IS NOT DUE TO THE SEPARATE COMPONENTS, PLATINUM AND THE BASE, BUT TO THAT OF THE MOLECULE AS A WHOLE ON SENSITIVE TISSUES, AND THEIR PHYSIOLOGICAL EFFECT, THOUGH VARYING IN DEGREE, IS IDENTICAL IN CHARACTER. ...AN INCREASE IN THE VALENCY OF THE AMMONIUM COMPONENT WAS ASSOCIATED WITH A STRONGER "CURARE-LIKE" ACTION WHILE A CHANGE IN THE VALENCY OF THE PLATINUM HAD NO INFLUENCE ON THE TOXIC EFFECT. /PLATINUM COMPLEXES/
用途と製造
Uses
Used to make bicyclic pyrazine derivatives; [HSDB]
SYNTHESIS OF BICYCLIC PYRAZINE DERIVATIVES
General Manufacturing Information
Services
1,2-Cyclohexanediamine: ACTIVE
応用分野
使用1,2-Diaminocyclohexane was used in the synthesis of chiral ruthenium(IV)-oxo complexes & bicyclic pyrazine derivatives.
一般的な説明1,2-Diaminocyclohexane undergoes non-templated reaction with homochiral as well as the racemic form of trans-1,2-diaminocyclohexane with terephthaldehyde to yield (3+3)-cyclocondensed molecular triangles. It acts as ligand and forms organotin complexes, having potential applications as metal-based antitumour drugs.
上流・下流製品情報
下流製品
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