Basic information
- CAS
81907-78-0- Standard SMILES
CC(C)(C)c1ccc(OC(=O)C2CCC(CN=C(N)N)CC2)cc1- InChIKey
HXLJIJAWKVNQNT-UHFFFAOYSA-N- Molecular formula
- C19H29N3O2
- Average molar mass
- 331.5 g/mol
- Monoisotopic mass
- 331.22597718
Overview
See also: Batebulast (annotation moved to).
Names & identifiers
- Preferred name
- Batebulast
- IUPAC
- (4-tert-butylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
- English name
- NCO 650
- Molecular formula
- C19H29N3O2
- Molecular weight
- 331.45
Names & synonyms
BatebulastBatebulast [INN]81907-78-0311WUU3BVYp-tert-Butylphenyl trans-4-(guanidinomethyl)cyclohexanecarboxylateCyclohexanecarboxylicacid, 4-[[(aminoiminomethyl)amino]methyl]-, 4-(1,1-dimethylethyl)phenyl ester,trans-UNII-311WUU3BVYSCHEMBL635111orb1740842SCHEMBL6438097CHEMBL2106704DTXSID30868630
Show more names
4α-(Guanidinomethyl)cyclohexane-1β-carboxylic acid p-tert-butylphenyl ester4α-(Guanidinomethyl)-1β-cyclohexanecarboxylic acid p-tert-butylphenyl ester(1α,4β)-4-(Guanidinomethyl)cyclohexanecarboxylic acid 4-tert-butylphenyl ester(1α,4β)-4-[(Amidinoamino)methyl]cyclohexanecarboxylic acid 4-(1,1-dimethylethyl)phenyl ester(1α,4β)-4-[[(Aminoiminomethyl)amino]methyl]cyclohexanecarboxylic acid 4-(1,1-dimethylethyl)phenyl ester
NS00122114T68638Q27256000trans-4-guanidinomethylcyclohexane-carboxylic acid p-t-butylphenyl ester4-TERT-BUTYLPHENYL 4-{[(DIAMINOMETHYLIDENE)AMINO]METHYL}CYCLOHEXANE-1-CARBOXYLATE
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 436
Physicochemical properties
- Boiling point
- 455.54 · 455.540±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.158 · 1.158±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.715 · 13.715±0.70(predicted)
- FDA UNII
- 311 WUU3BVY · 311WUU3BVY
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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