Basic information
- CAS
155428-00-5- Standard SMILES
Cl.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2- InChIKey
BHFNHKKGGQTOBO-XFULWGLBSA-N- Molecular formula
- C17H27ClN4O
- Average molar mass
- 338.9 g/mol
- Monoisotopic mass
- 338.1873392
Names & identifiers
- Preferred name
- 3-[(1,3-Diazinan-2-ylidene)amino]-N-[(3,4-dihydro-2H-1-benzopyran-2-yl)methyl]propan-1-amine--hydrogen chloride (1/1)
- IUPAC
- N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine;hydrochloride
- English name
- Alniditan dihydrochloride
- Molecular formula
- C17H28Cl2N4O
- Molecular weight
- 375.33642
Names & synonyms
DTXSID009352073-[(1,3-Diazinan-2-ylidene)amino]-N-[(3,4-dihydro-2H-1-benzopyran-2-yl)methyl]propan-1-amine--hydrogen chloride (1/1)3-[(1,3-Diazinan-2-ylidene)amino]-N-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}propan-1-amine--hydrogen chloride (1/1)alniditanAlniditan (dihydrochloride)
Database identifiers
- CAS
155428-00-5- PubChem CID
- 82147
- DTXSID
DTXSID00935207
Properties
Computed structural properties
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 361
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 62.5 mg/mL · DMSO : 62.5 mg/mL (166.52 mM; Need ultrasonic)
- form
- Solid
- color
- White to off-white
- optical activity
- -65 to · [α]/D -65 to -75°, c =1.0 in methanol
- Water Solubility
- 2 O: · H2O: 2mg/mL, clear
- InChI
- 1S/C17H26N4O.ClH/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);1H/t15-;/m1./s1
- InChIKey
- BHFNHKKGGQTOBO-XFULWGLBSA-N
- SMILES
- [Cl-].N1CCCN=C1NCCCNC[C@@H]2Oc3c(cccc3)CC2.[H+]
- FDA UNII
- 54 PE58MGKB · 54PE58MGKB
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesAntimigraine.
Upstream & downstream products
Upstream raw materials
Suppliers8 total
United Life Science020-82099279 18988968278 · [email protected]
上海迪凯蒙生物医药科技有限公司15901859516 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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