Basic information
- CAS
56-10-0- Standard SMILES
Br.Br.N=C(N)SCCN- InChIKey
XDVMCVGTDUKDHL-UHFFFAOYSA-N- Molecular formula
- C3H11Br2N3S
- Average molar mass
- 281.02 g/mol
- Monoisotopic mass
- 278.90404
Names & identifiers
- Preferred name
- S-(2-Aminoethyl)isothiuronium bromide hydrobromide
- IUPAC
- 2-aminoethyl carbamimidothioate;dihydrobromide
- English name
- 2-(2-Aminoethyl)isothiourea dihydrobromide
- Molecular formula
- C3H11Br2N3S
- Molecular weight
- 281.01
Names & synonyms
AntiradonCarbamimidothioic acid, 2-aminoethyl ester, dihydrobromideS-2-Aminoethylthiouronium bromide hydrobromide03K18418PYS-(2-Aminoethyl)isothiuronium bromide hydrobromideDTXSID1058765Carbamimidothioic acid, 2-aminoethyl ester, hydrobromide (1:2)NSC-22877.beta.-Aminoethylisothiuronium bromide hydrobromideRefChem:884125DTXCID2042012BETA-AMINOETHYLISOTHIURONIUM BROMIDE HYDROBROMIDE
Show more names
2-AMINOETHYLISOTHIOURONIUM BROMIDES-(2-AMINOETHYL)ISOTHIOURONIUM BROMIDE HYDROBROMIDEAETusafxr-31surrectanNSC 22877AET, DiHBrAET-NSC-22877
56-10-02-(2-Aminoethyl)isothiourea dihydrobromide2-aminoethyl carbamimidothioate dihydrobromideAntiradIxecurMFCD00037011S-(2-Aminoethyl)-ITU dihydrobromide2-Aminoethylthiopseudourea dihydrobromide
Database identifiers
- CAS
56-10-0- PubChem CID
- 5940
- DTXSID
DTXSID1058765- ChEMBL
CHEMBL1256182- UNII
- 03K18418PY
- EC Number
- 200-257-0
Properties
Computed structural properties
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 63.2
Physicochemical properties
- Melting point
- 190 · 190-196 °C(lit.)
- Density
- 1.94 g/cm3 · 1.94 g/cm3
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 50 g/l · 50g/l
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- almost transparency
- Merck
- 14 · 14,178
- BRN
- 3911163 · 3911163
- InChI
- InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
- InChIKey
- XDVMCVGTDUKDHL-UHFFFAOYSA-N
- SMILES
- S(CCN)C(=N)N.Br.Br
- CAS DataBase Reference
- 56 · 56-10-0(CAS DataBase Reference)
- FDA UNII
- 3 K18418PY · 03K18418PY
- EPA Substance Registry System
- 2 · Carbamimidothioic acid, 2-aminoethyl ester, dihydrobromide (56-10-0)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36/37-22
- WGK Germany
- 3 · 3
- RTECS
- 175000 · UM0175000
- F
- 10 · 10-21
- TSCA
- TSCA listed
- HS Code
- 2930 · 2930 90 98
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 in · LD50 in mice (mg/kg): 100 i.v., 280 s.c., 480 i.p., 1600 orally (Pospisil)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCarbamimidothioic acid, 2-aminoethyl ester, dihydrobromide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UM0175000
- hs_code
- 2930 90 98
- Toxicity
- LD50 in mice (mg/kg): 100 i.v., 280 s.c., 480 i.p., 1600 orally (Pospisil)
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCarbamimidothioic acid, 2-aminoethyl ester, hydrobromide (1:2): ACTIVE
Applications
DescriptionS-(2-aminoethyl) Isothiourea is a non-selective inhibitor of all NOS isoforms. For human nNOS, eNOS, and iNOS, the Ki values are 1.8, 2.1, and 0.59 μM, respectively.
Uses2-(2-Aminoethyl)isothiourea dihydrobromide inhibits nitric oxide synthase (NOS).
UsesHas radioprotective activity against x-rays.
UsesNOS inhibitor
Upstream & downstream products
Upstream raw materials
Suppliers78 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Related reactions
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Compound notes
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