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| CAS No.: | 42471-28-3 |
|---|---|
| Name: | Nimustine |
| Molecular Structure: | |
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| Formula: | C9H13ClN6O2 |
| Molecular Weight: | 272.694 |
| Synonyms: | 1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea;NSC 245382;3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)-1-nitrosourea; |
| EINECS: | 255-838-1 |
| Density: | 1.528 g/cm3 |
| Melting Point: | 125°C (rough estimate) |
| Boiling Point: | 471.6°C at 760 mmHg |
| Flash Point: | 239°C |
| Appearance: | solid |
| Hazard Symbols: |
 T
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| Risk Codes: | 25 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 113.57000 |
| LogP: | 1.77110 |
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Specification
The Nimustine, with the CAS registry number 42471-28-3, is also known as 1-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-(2-chloroethyl)-3-nitrosourea. Its EINECS number is 255-838-1. This chemical's molecular formula is C9H13ClN6O2 and molecular weight is 272.69. What's more, its systematic name is 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)-1-nitrosourea. Its classification codes are: (1)Antineoplastic agents; (2)Mutation data; (3)Reproductive Effect. Nimustine is a nitrosourea alkylating agent. It is an antineoplastic agent especially effective against malignant brain tumors. The resistance which brain tumor cells acquire to the initial effectiveness of this drug can be partially overcome by the simultaneous use of membrane-modifying agents such as reserpine, calcium antagonists such as nicardipine or verapamil, or the calmodulin inhibitor, trifluoperazine. The drug has also been used in combination with other antineoplastic agents or with radiotherapy for the treatment of various neoplasms.
Physical properties of Nimustine are: (1)ACD/LogP: 0.254; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): 0.25; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 20.44; (8)ACD/KOC (pH 7.4): 32.31; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 113.57 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 65.679 cm3; (15)Molar Volume: 178.486 cm3; (16)Polarizability: 26.037×10-24cm3; (17)Surface Tension: 61.60 dyne/cm; (18)Density: 1.528 g/cm3.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCN(N=O)C(=O)NCc1cnc(nc1N)C
(2)Std. InChI: InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
(3)Std. InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N