Basic information
- CAS
151852-61-8- Standard SMILES
O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CO)[C@H](O)CO)CCN(CC(=O)O)CC1- InChIKey
JZNZSKXIEDHOBD-HUUCEWRRSA-N- Molecular formula
- C18H34N4O9
- Average molar mass
- 450.5 g/mol
- Monoisotopic mass
- 450.23257867
Names & identifiers
- Preferred name
- Butrol
- IUPAC
- 2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
- English name
- rel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxyMethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid
- Molecular formula
- C18H34N4O9
- Molecular weight
- 450.48
Names & synonyms
Butrol151852-61-8UNII-SMG09YI7I8SMG09YI7I81,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-((1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl)-, rel-RefChem:2000071,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETIC ACID, 10-(2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL)-, (R*,S*)-(+-)-2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acidrel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acidrel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid (>85%)1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-, (R*,S*)-(+/-)-rel-2,2',2''-(10-((2R,3S)-1,3,4-Trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show more names
Gadobutrol Impurity 57GADOBUTROL intermediateVildagliptin Impurity 88Gadobenic acid EP impurity BGadobutrol (Free Form) (Calcobutrol (Free Form))
Properties
Computed structural properties
- XLogP
- -9.8
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 548
Physicochemical properties
- Melting point
- 220 °C · >220°C (subl.)
- Boiling point
- 738.461 · 738.461±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.344 · 1.344±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Methanol (Slightly), Water (Slightly)
- pka
- 1.833 · 1.833±0.10(predicted)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 9 YI7I8 · SMG09YI7I8
Chemistry & industry
Applications
Usesrel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid is an intermediate in the synthesis of Calcobutrol (C145700), a new macrocyclic polyhydroxylated gadolinium chelate derivative which can be used as a contrast agent for Magnetic Resonance Imaging (MRI).
Suppliers27 total
天津始加生物医药科技有限公司15022261580 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
Related reactions
1 records
Compound notes
Loading…