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CAS 1007885-60-0 Phenylephrine Impurity 51 molecular structure lightbox
CAS RN: 1007885-60-0

Phenylephrine Impurity 51

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1007885-60-0
  • Purity/Analytical Methods: >99.0%
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1007885-60-0 / (4R)-2-methyl-3,4-dihydro-1H-isoquinoline-4,8-diol;hydrate;hydrochloride

UNII-PYP30I3HVC | PYP30I3HVC | 4,8-Isoquin [USP]

Standard CAS: 1007885-60-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007885-60-0
Multi CAS
Yes
Molecular Formula
C10H16ClNO3
Molecular Weight
233.690000
Exact Mass
233.081871
SMILES
CN1C[C@@H](C2=C(C1)C(=CC=C2)O)O.O.Cl
InChI
InChI=1S/C10H13NO2.ClH.H2O/c1-11-5-8-7(10(13)6-11)3-2-4-9(8)12;;/h2-4,10,12-13H,5-6H2,1H3;1H;1H2/t10-;;/m0../s1
InChIKey
ZTHQIOOVOBDICN-XRIOVQLTSA-N
Synonyms
UNII-PYP30I3HVC PYP30I3HVC 4,8-Isoquin [USP] (R)-2-Methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol Hydrochloride Monohydrate (4R)-2-methyl-3,4-dihydro-1H-isoquinoline-4,8-diol;hydrate;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.26
TPSA
75.2

LogP / Solubility

WLOGP
0.47
MLOGP
0.42
XLogP3
0.47
Consensus LogP
0.45
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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