| CAS Number | 87549-35-7 |
| Catalog Number | AG003DTK(AGN-PC-0VEO3M) |
| Chemical Name | 1-{4-[2-(cyclopropylmethoxy)-1-hydroxyethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol |
| IUPAC Name | 1-[4-[2-(cyclopropylmethoxy)-1-hydroxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol |
| InChI | InChI=1S/C18H29NO4/c1-13(2)19-9-16(20)11-23-17-7-5-15(6-8-17)18(21)12-22-10-14-3-4-14/h5-8,13-14,16,18-21H,3-4,9-12H2,1-2H3 |
| InChI Key | NDOYCLDFWYZWIO-UHFFFAOYSA-N |
| MDL Number | MFCD26960618 |
| Molecular Formula | C18H29NO4 |
| Molecular Weight | 323.4272 |
| SMILES | OC(CNC(C)C)COC1=CC=C(C(O)COCC2CC2)C=C1 |
| Synonyms | alpha-hydroxybetaxolol,
87549-35-7,
1-(4-(2-(cyclopropylmethoxy)-1-hydroxyethyl)phenoxy)-3-(isopropylamino)propan-2-ol,
sl77-310,
1-{4-[2-(Cyclopropylmethoxy)-1-hydroxyethyl]phenoxy}-3-(isopropylamino)-2-propanol,
alpha-Hydroxybetaxolol,
1-[4-[2-(cyclopropylmethoxy)-1-hydroxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol,
AC1L3ACL,
KS-000001BM,
MFCD26960618,
AKOS025243831,
TRA0044785,
SL 77-310,
Z2208,
1-[4-[2-(Cyclopropylmethyloxy)-1-hydroxyethyl]phenoxy]-3-isopropylamino-2-propanol,
Benzenemethanol, alpha-((cyclopropylmethoxy)methyl)-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,
C18H29NO4,
C18-H29-N-O4,
CID137308,
107-87-9,
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| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.21g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.433g/mol |
| Monoisotopic Mass | 323.21g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 71A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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